2-N,5-N-bis(3-carbamoyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)thiophene-2,5-dicarboxamide

C26H28N4O4S3 — CID 5228452

IUPAC2-N,5-N-bis(3-carbamoyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)thiophene-2,5-dicarboxamide
SMILESNC(=O)c1c(NC(=O)c2ccc(C(=O)Nc3sc4c(c3C(N)=O)CCCCC4)s2)sc2c1CCCCC2
InChIInChI=1S/C26H28N4O4S3/c27-21(31)19-13-7-3-1-5-9-15(13)36-25(19)29-23(33)17-11-12-18(35-17)24(34)30-26-20(22(28)32)14-8-4-2-6-10-16(14)37-26/h11-12H,1-10H2,(H2,27,31)(H2,28,32)(H,29,33)(H,30,34)
InChIKeyDTCUTESXASDZOK-UHFFFAOYSA-N
MW556.74 g/mol
LogP5.11
Rot. Bonds6

About 2-N,5-N-bis(3-carbamoyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)thiophene-2,5-dicarboxamide

2-N,5-N-bis(3-carbamoyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)thiophene-2,5-dicarboxamide (PubChem CID 5228452) 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-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)thiophene-2,5-dicarboxamide.

Molecular Properties

Compound Name2-N,5-N-bis(3-carbamoyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)thiophene-2,5-dicarboxamide
PubChem CID5228452
Molecular FormulaC26H28N4O4S3
Molecular Weight556.74 g/mol
Exact Mass556.13
IUPAC Name2-N,5-N-bis(3-carbamoyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)thiophene-2,5-dicarboxamide
SMILESNC(=O)c1c(NC(=O)c2ccc(C(=O)Nc3sc4c(c3C(N)=O)CCCCC4)s2)sc2c1CCCCC2
InChIInChI=1S/C26H28N4O4S3/c27-21(31)19-13-7-3-1-5-9-15(13)36-25(19)29-23(33)17-11-12-18(35-17)24(34)30-26-20(22(28)32)14-8-4-2-6-10-16(14)37-26/h11-12H,1-10H2,(H2,27,31)(H2,28,32)(H,29,33)(H,30,34)
InChIKeyDTCUTESXASDZOK-UHFFFAOYSA-N
XLogP5.11
TPSA144.38 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.74
LogP ≤ 55.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 2-N,5-N-bis(3-carbamoyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)thiophene-2,5-dicarboxamide with MolForge

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Related Compounds

2-[(5-bromothiophene-2-carbonyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
CID 4061766
2-[(4-iodobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 4511414
2-[(4-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 673603
2-[(2-chlorobenzoyl)amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxamide
CID 4592657
2-[(2-methylbenzoyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
CID 712897
2-[(3,4-dichlorobenzoyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
CID 5215688
N-(3-carbamoyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-1,3-benzodioxole-5-carboxamide
CID 1090049
2-(5,6,7,8-tetrahydronaphthalene-2-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 4990020
2-[(2,3,6-trichlorobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 19171118
2-[(4-nitrobenzoyl)amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxamide
CID 2162689
2-[(2,5-difluorobenzoyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
CID 4766689
2-[(2,6-dimethoxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 1219754

Frequently Asked Questions

What is the IUPAC name of 2-N,5-N-bis(3-carbamoyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)thiophene-2,5-dicarboxamide?
The IUPAC name of 2-N,5-N-bis(3-carbamoyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)thiophene-2,5-dicarboxamide (CID 5228452) is 2-N,5-N-bis(3-carbamoyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)thiophene-2,5-dicarboxamide.
What is the SMILES notation for 2-N,5-N-bis(3-carbamoyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)thiophene-2,5-dicarboxamide?
The canonical SMILES for 2-N,5-N-bis(3-carbamoyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)thiophene-2,5-dicarboxamide is NC(=O)c1c(NC(=O)c2ccc(C(=O)Nc3sc4c(c3C(N)=O)CCCCC4)s2)sc2c1CCCCC2.
What is the InChIKey of 2-N,5-N-bis(3-carbamoyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)thiophene-2,5-dicarboxamide?
The InChIKey is DTCUTESXASDZOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O4S3/c27-21(31)19-13-7-3-1-5-9-15(13)36-25(19)29-23(33)17-11-12-18(35-17)24(34)30-26-20(22(28)32)14-8-4-2-6-10-16(14)37-26/h11-12H,1-10H2,(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-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)thiophene-2,5-dicarboxamide?
2-N,5-N-bis(3-carbamoyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)thiophene-2,5-dicarboxamide has a molecular weight of 556.74 g/mol, XLogP of 5.11, 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-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)thiophene-2,5-dicarboxamide is sourced from PubChem (CID 5228452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).