N-[5-fluoro-2-methyl-3-[1-methyl-5-[[5-(4-methylpiperazine-1-carbonyl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide

C33H35FN6O3S — CID 24901233

IUPACN-[5-fluoro-2-methyl-3-[1-methyl-5-[[5-(4-methylpiperazine-1-carbonyl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
SMILESCc1c(NC(=O)c2cc3c(s2)CCCC3)cc(F)cc1-c1cc(Nc2ccc(C(=O)N3CCN(C)CC3)cn2)c(=O)n(C)c1
InChIInChI=1S/C33H35FN6O3S/c1-20-25(16-24(34)17-26(20)37-31(41)29-15-21-6-4-5-7-28(21)44-29)23-14-27(33(43)39(3)19-23)36-30-9-8-22(18-35-30)32(42)40-12-10-38(2)11-13-40/h8-9,14-19H,4-7,10-13H2,1-3H3,(H,35,36)(H,37,41)
InChIKeyWNMSWCHPKRSOTJ-UHFFFAOYSA-N
MW614.75 g/mol
LogP5.22
Rot. Bonds6

About N-[5-fluoro-2-methyl-3-[1-methyl-5-[[5-(4-methylpiperazine-1-carbonyl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide

N-[5-fluoro-2-methyl-3-[1-methyl-5-[[5-(4-methylpiperazine-1-carbonyl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide (PubChem CID 24901233) has the molecular formula C33H35FN6O3S and a molecular weight of 614.75 g/mol. Its IUPAC name is N-[5-fluoro-2-methyl-3-[1-methyl-5-[[5-(4-methylpiperazine-1-carbonyl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[5-fluoro-2-methyl-3-[1-methyl-5-[[5-(4-methylpiperazine-1-carbonyl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
PubChem CID24901233
Molecular FormulaC33H35FN6O3S
Molecular Weight614.75 g/mol
Exact Mass614.25
IUPAC NameN-[5-fluoro-2-methyl-3-[1-methyl-5-[[5-(4-methylpiperazine-1-carbonyl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
SMILESCc1c(NC(=O)c2cc3c(s2)CCCC3)cc(F)cc1-c1cc(Nc2ccc(C(=O)N3CCN(C)CC3)cn2)c(=O)n(C)c1
InChIInChI=1S/C33H35FN6O3S/c1-20-25(16-24(34)17-26(20)37-31(41)29-15-21-6-4-5-7-28(21)44-29)23-14-27(33(43)39(3)19-23)36-30-9-8-22(18-35-30)32(42)40-12-10-38(2)11-13-40/h8-9,14-19H,4-7,10-13H2,1-3H3,(H,35,36)(H,37,41)
InChIKeyWNMSWCHPKRSOTJ-UHFFFAOYSA-N
XLogP5.22
TPSA99.57 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.75
LogP ≤ 55.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[5-fluoro-2-methyl-3-[1-methyl-5-[[5-(4-methylpiperazine-1-carbonyl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[5-fluoro-2-methyl-3-[1-methyl-5-[[5-(4-methylpiperazine-1-carbonyl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The IUPAC name of N-[5-fluoro-2-methyl-3-[1-methyl-5-[[5-(4-methylpiperazine-1-carbonyl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide (CID 24901233) is N-[5-fluoro-2-methyl-3-[1-methyl-5-[[5-(4-methylpiperazine-1-carbonyl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-[5-fluoro-2-methyl-3-[1-methyl-5-[[5-(4-methylpiperazine-1-carbonyl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-[5-fluoro-2-methyl-3-[1-methyl-5-[[5-(4-methylpiperazine-1-carbonyl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide is Cc1c(NC(=O)c2cc3c(s2)CCCC3)cc(F)cc1-c1cc(Nc2ccc(C(=O)N3CCN(C)CC3)cn2)c(=O)n(C)c1.
What is the InChIKey of N-[5-fluoro-2-methyl-3-[1-methyl-5-[[5-(4-methylpiperazine-1-carbonyl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The InChIKey is WNMSWCHPKRSOTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35FN6O3S/c1-20-25(16-24(34)17-26(20)37-31(41)29-15-21-6-4-5-7-28(21)44-29)23-14-27(33(43)39(3)19-23)36-30-9-8-22(18-35-30)32(42)40-12-10-38(2)11-13-40/h8-9,14-19H,4-7,10-13H2,1-3H3,(H,35,36)(H,37,41).
What are the key properties of N-[5-fluoro-2-methyl-3-[1-methyl-5-[[5-(4-methylpiperazine-1-carbonyl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
N-[5-fluoro-2-methyl-3-[1-methyl-5-[[5-(4-methylpiperazine-1-carbonyl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide has a molecular weight of 614.75 g/mol, XLogP of 5.22, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-fluoro-2-methyl-3-[1-methyl-5-[[5-(4-methylpiperazine-1-carbonyl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 24901233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).