2-N,5-N-bis(3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)thiophene-2,5-dicarboxamide

C26H28N4O4S3 — CID 4107125

IUPAC2-N,5-N-bis(3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)thiophene-2,5-dicarboxamide
SMILESCC1CCc2c(sc(NC(=O)c3ccc(C(=O)Nc4sc5c(c4C(N)=O)CCC(C)C5)s3)c2C(N)=O)C1
InChIInChI=1S/C26H28N4O4S3/c1-11-3-5-13-17(9-11)36-25(19(13)21(27)31)29-23(33)15-7-8-16(35-15)24(34)30-26-20(22(28)32)14-6-4-12(2)10-18(14)37-26/h7-8,11-12H,3-6,9-10H2,1-2H3,(H2,27,31)(H2,28,32)(H,29,33)(H,30,34)
InChIKeyXHBQZDSCXIBEDD-UHFFFAOYSA-N
MW556.74 g/mol
LogP4.82
Rot. Bonds6

About 2-N,5-N-bis(3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)thiophene-2,5-dicarboxamide

2-N,5-N-bis(3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)thiophene-2,5-dicarboxamide (PubChem CID 4107125) has the molecular formula C26H28N4O4S3 and a molecular weight of 556.74 g/mol. Its IUPAC name is 2-N,5-N-bis(3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)thiophene-2,5-dicarboxamide.

Molecular Properties

Compound Name2-N,5-N-bis(3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)thiophene-2,5-dicarboxamide
PubChem CID4107125
Molecular FormulaC26H28N4O4S3
Molecular Weight556.74 g/mol
Exact Mass556.13
IUPAC Name2-N,5-N-bis(3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)thiophene-2,5-dicarboxamide
SMILESCC1CCc2c(sc(NC(=O)c3ccc(C(=O)Nc4sc5c(c4C(N)=O)CCC(C)C5)s3)c2C(N)=O)C1
InChIInChI=1S/C26H28N4O4S3/c1-11-3-5-13-17(9-11)36-25(19(13)21(27)31)29-23(33)15-7-8-16(35-15)24(34)30-26-20(22(28)32)14-6-4-12(2)10-18(14)37-26/h7-8,11-12H,3-6,9-10H2,1-2H3,(H2,27,31)(H2,28,32)(H,29,33)(H,30,34)
InChIKeyXHBQZDSCXIBEDD-UHFFFAOYSA-N
XLogP4.82
TPSA144.38 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.74
LogP ≤ 54.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 2-N,5-N-bis(3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)thiophene-2,5-dicarboxamide with MolForge

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Related Compounds

(6R)-6-methyl-2-(thiophene-2-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 899640
2-acetamido-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 2850359
(6S)-2-[(4-chlorobenzoyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 897131
2-[(4-hydroxybenzoyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 4115298
2-[(4-fluorobenzoyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 3783108
2-[(5-chlorothiophene-2-carbonyl)amino]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 4317068
(6R)-2-[(2-bromobenzoyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 1083348
N-[(6R)-3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-5-methylfuran-2-carboxamide
CID 725810
N-[(6S)-3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-5-methylfuran-2-carboxamide
CID 725809
2-[[4-(diethylamino)benzoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 5199134
2-[(2,4-dimethylbenzoyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 5167873
(6R)-2-[(2-methoxybenzoyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 673594

Frequently Asked Questions

What is the IUPAC name of 2-N,5-N-bis(3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)thiophene-2,5-dicarboxamide?
The IUPAC name of 2-N,5-N-bis(3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)thiophene-2,5-dicarboxamide (CID 4107125) is 2-N,5-N-bis(3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)thiophene-2,5-dicarboxamide.
What is the SMILES notation for 2-N,5-N-bis(3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)thiophene-2,5-dicarboxamide?
The canonical SMILES for 2-N,5-N-bis(3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)thiophene-2,5-dicarboxamide is CC1CCc2c(sc(NC(=O)c3ccc(C(=O)Nc4sc5c(c4C(N)=O)CCC(C)C5)s3)c2C(N)=O)C1.
What is the InChIKey of 2-N,5-N-bis(3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)thiophene-2,5-dicarboxamide?
The InChIKey is XHBQZDSCXIBEDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O4S3/c1-11-3-5-13-17(9-11)36-25(19(13)21(27)31)29-23(33)15-7-8-16(35-15)24(34)30-26-20(22(28)32)14-6-4-12(2)10-18(14)37-26/h7-8,11-12H,3-6,9-10H2,1-2H3,(H2,27,31)(H2,28,32)(H,29,33)(H,30,34).
What are the key properties of 2-N,5-N-bis(3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)thiophene-2,5-dicarboxamide?
2-N,5-N-bis(3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)thiophene-2,5-dicarboxamide has a molecular weight of 556.74 g/mol, XLogP of 4.82, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N,5-N-bis(3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)thiophene-2,5-dicarboxamide is sourced from PubChem (CID 4107125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).