N-[3-[6-[4-[1-(4-ethylpiperazin-1-yl)-2-[2-methoxyethyl(methyl)amino]-2-oxoethyl]anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide

C40H51N7O4S — CID 25234449

IUPACN-[3-[6-[4-[1-(4-ethylpiperazin-1-yl)-2-[2-methoxyethyl(methyl)amino]-2-oxoethyl]anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
SMILESCCN1CCN(C(C(=O)N(C)CCOC)c2ccc(Nc3nc(-c4cccc(NC(=O)c5cc6c(s5)CCCCC6)c4C)cn(C)c3=O)cc2)CC1
InChIInChI=1S/C40H51N7O4S/c1-6-46-19-21-47(22-20-46)36(39(49)44(3)23-24-51-5)28-15-17-30(18-16-28)41-37-40(50)45(4)26-33(42-37)31-12-10-13-32(27(31)2)43-38(48)35-25-29-11-8-7-9-14-34(29)52-35/h10,12-13,15-18,25-26,36H,6-9,11,14,19-24H2,1-5H3,(H,41,42)(H,43,48)
InChIKeyMKSHXEKVZLVPLM-UHFFFAOYSA-N
MW725.96 g/mol
LogP5.87
Rot. Bonds12

About N-[3-[6-[4-[1-(4-ethylpiperazin-1-yl)-2-[2-methoxyethyl(methyl)amino]-2-oxoethyl]anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide

N-[3-[6-[4-[1-(4-ethylpiperazin-1-yl)-2-[2-methoxyethyl(methyl)amino]-2-oxoethyl]anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide (PubChem CID 25234449) has the molecular formula C40H51N7O4S and a molecular weight of 725.96 g/mol. Its IUPAC name is N-[3-[6-[4-[1-(4-ethylpiperazin-1-yl)-2-[2-methoxyethyl(methyl)amino]-2-oxoethyl]anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[3-[6-[4-[1-(4-ethylpiperazin-1-yl)-2-[2-methoxyethyl(methyl)amino]-2-oxoethyl]anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
PubChem CID25234449
Molecular FormulaC40H51N7O4S
Molecular Weight725.96 g/mol
Exact Mass725.37
IUPAC NameN-[3-[6-[4-[1-(4-ethylpiperazin-1-yl)-2-[2-methoxyethyl(methyl)amino]-2-oxoethyl]anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
SMILESCCN1CCN(C(C(=O)N(C)CCOC)c2ccc(Nc3nc(-c4cccc(NC(=O)c5cc6c(s5)CCCCC6)c4C)cn(C)c3=O)cc2)CC1
InChIInChI=1S/C40H51N7O4S/c1-6-46-19-21-47(22-20-46)36(39(49)44(3)23-24-51-5)28-15-17-30(18-16-28)41-37-40(50)45(4)26-33(42-37)31-12-10-13-32(27(31)2)43-38(48)35-25-29-11-8-7-9-14-34(29)52-35/h10,12-13,15-18,25-26,36H,6-9,11,14,19-24H2,1-5H3,(H,41,42)(H,43,48)
InChIKeyMKSHXEKVZLVPLM-UHFFFAOYSA-N
XLogP5.87
TPSA112.04 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500725.96
LogP ≤ 55.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze N-[3-[6-[4-[1-(4-ethylpiperazin-1-yl)-2-[2-methoxyethyl(methyl)amino]-2-oxoethyl]anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide with MolForge

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Related Compounds

N-[2-methyl-3-[4-methyl-5-oxo-6-[4-(3-oxobutan-2-yl)anilino]pyrazin-2-yl]phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 143781070
N-[3-[6-[4-(1,4-dimethyl-3-oxopiperazin-2-yl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide;ethane
CID 143781058
N-[3-[6-[3-amino-4-(propylcarbamoyl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 143293160
N-[3-[6-[4-[(2R)-4-[2-(2-acetamidoethoxy)ethyl]-1-methyl-3-oxopiperazin-2-yl]anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 153426440
1-[2-anilino-4-[[4-methyl-6-[2-methyl-3-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonylamino)phenyl]-3-oxopyrazin-2-yl]amino]phenyl]piperidine-4-carboxamide
CID 66899563
1-[2-amino-4-[[4-methyl-6-[2-methyl-3-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonylamino)phenyl]-3-oxopyrazin-2-yl]amino]benzoyl]piperidine-4-carboxamide
CID 58728983
N-[2-methyl-3-[1-methyl-6-oxo-5-[4-(4-propylpiperazin-1-yl)anilino]-3-pyridinyl]phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 71122000
4-tert-butyl-N-[3-[6-[4-(4-ethylpiperazin-1-yl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]benzamide
CID 66895894
5-ethyl-N-[2-methyl-3-[4-methyl-6-[4-(morpholine-4-carbonyl)anilino]-5-oxopyrazin-2-yl]phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 58728913
6-methyl-N-[2-methyl-3-[4-methyl-5-oxo-6-[4-(1-oxo-1,4-thiazinan-4-yl)anilino]pyrazin-2-yl]phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 66895498
N-[3-[6-[4-(1,4-dimethyl-3-oxopiperazin-2-yl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2,5-difluorophenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 25234132
5-methyl-N-[2-methyl-3-[4-methyl-6-[4-[(oxan-4-ylamino)methyl]anilino]-5-oxopyrazin-2-yl]phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 58729006

Frequently Asked Questions

What is the IUPAC name of N-[3-[6-[4-[1-(4-ethylpiperazin-1-yl)-2-[2-methoxyethyl(methyl)amino]-2-oxoethyl]anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide?
The IUPAC name of N-[3-[6-[4-[1-(4-ethylpiperazin-1-yl)-2-[2-methoxyethyl(methyl)amino]-2-oxoethyl]anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide (CID 25234449) is N-[3-[6-[4-[1-(4-ethylpiperazin-1-yl)-2-[2-methoxyethyl(methyl)amino]-2-oxoethyl]anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide.
What is the SMILES notation for N-[3-[6-[4-[1-(4-ethylpiperazin-1-yl)-2-[2-methoxyethyl(methyl)amino]-2-oxoethyl]anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide?
The canonical SMILES for N-[3-[6-[4-[1-(4-ethylpiperazin-1-yl)-2-[2-methoxyethyl(methyl)amino]-2-oxoethyl]anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide is CCN1CCN(C(C(=O)N(C)CCOC)c2ccc(Nc3nc(-c4cccc(NC(=O)c5cc6c(s5)CCCCC6)c4C)cn(C)c3=O)cc2)CC1.
What is the InChIKey of N-[3-[6-[4-[1-(4-ethylpiperazin-1-yl)-2-[2-methoxyethyl(methyl)amino]-2-oxoethyl]anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide?
The InChIKey is MKSHXEKVZLVPLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H51N7O4S/c1-6-46-19-21-47(22-20-46)36(39(49)44(3)23-24-51-5)28-15-17-30(18-16-28)41-37-40(50)45(4)26-33(42-37)31-12-10-13-32(27(31)2)43-38(48)35-25-29-11-8-7-9-14-34(29)52-35/h10,12-13,15-18,25-26,36H,6-9,11,14,19-24H2,1-5H3,(H,41,42)(H,43,48).
What are the key properties of N-[3-[6-[4-[1-(4-ethylpiperazin-1-yl)-2-[2-methoxyethyl(methyl)amino]-2-oxoethyl]anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide?
N-[3-[6-[4-[1-(4-ethylpiperazin-1-yl)-2-[2-methoxyethyl(methyl)amino]-2-oxoethyl]anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide has a molecular weight of 725.96 g/mol, XLogP of 5.87, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[6-[4-[1-(4-ethylpiperazin-1-yl)-2-[2-methoxyethyl(methyl)amino]-2-oxoethyl]anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide is sourced from PubChem (CID 25234449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).