N-[1-[6-oxo-4-(pyridine-2-carbonylsulfonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]cyclohexyl]-4-thiophen-2-ylbenzamide

C30H30N4O6S2 — CID 87613555

IUPACN-[1-[6-oxo-4-(pyridine-2-carbonylsulfonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]cyclohexyl]-4-thiophen-2-ylbenzamide
SMILESO=C(NC1(C(=O)N2CCC3C2C(=O)CN3S(=O)(=O)C(=O)c2ccccn2)CCCCC1)c1ccc(-c2cccs2)cc1
InChIInChI=1S/C30H30N4O6S2/c35-24-19-34(42(39,40)28(37)22-7-2-5-16-31-22)23-13-17-33(26(23)24)29(38)30(14-3-1-4-15-30)32-27(36)21-11-9-20(10-12-21)25-8-6-18-41-25/h2,5-12,16,18,23,26H,1,3-4,13-15,17,19H2,(H,32,36)
InChIKeyNFVZQPFYNSPWJH-UHFFFAOYSA-N
MW606.73 g/mol
LogP3.27
Rot. Bonds6

About N-[1-[6-oxo-4-(pyridine-2-carbonylsulfonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]cyclohexyl]-4-thiophen-2-ylbenzamide

N-[1-[6-oxo-4-(pyridine-2-carbonylsulfonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]cyclohexyl]-4-thiophen-2-ylbenzamide (PubChem CID 87613555) has the molecular formula C30H30N4O6S2 and a molecular weight of 606.73 g/mol. Its IUPAC name is N-[1-[6-oxo-4-(pyridine-2-carbonylsulfonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]cyclohexyl]-4-thiophen-2-ylbenzamide.

Molecular Properties

Compound NameN-[1-[6-oxo-4-(pyridine-2-carbonylsulfonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]cyclohexyl]-4-thiophen-2-ylbenzamide
PubChem CID87613555
Molecular FormulaC30H30N4O6S2
Molecular Weight606.73 g/mol
Exact Mass606.16
IUPAC NameN-[1-[6-oxo-4-(pyridine-2-carbonylsulfonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]cyclohexyl]-4-thiophen-2-ylbenzamide
SMILESO=C(NC1(C(=O)N2CCC3C2C(=O)CN3S(=O)(=O)C(=O)c2ccccn2)CCCCC1)c1ccc(-c2cccs2)cc1
InChIInChI=1S/C30H30N4O6S2/c35-24-19-34(42(39,40)28(37)22-7-2-5-16-31-22)23-13-17-33(26(23)24)29(38)30(14-3-1-4-15-30)32-27(36)21-11-9-20(10-12-21)25-8-6-18-41-25/h2,5-12,16,18,23,26H,1,3-4,13-15,17,19H2,(H,32,36)
InChIKeyNFVZQPFYNSPWJH-UHFFFAOYSA-N
XLogP3.27
TPSA133.82 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500606.73
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze N-[1-[6-oxo-4-(pyridine-2-carbonylsulfonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]cyclohexyl]-4-thiophen-2-ylbenzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[1-[6-oxo-4-(pyridine-2-carbonylsulfonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]cyclohexyl]-4-thiophen-2-ylbenzamide?
The IUPAC name of N-[1-[6-oxo-4-(pyridine-2-carbonylsulfonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]cyclohexyl]-4-thiophen-2-ylbenzamide (CID 87613555) is N-[1-[6-oxo-4-(pyridine-2-carbonylsulfonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]cyclohexyl]-4-thiophen-2-ylbenzamide.
What is the SMILES notation for N-[1-[6-oxo-4-(pyridine-2-carbonylsulfonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]cyclohexyl]-4-thiophen-2-ylbenzamide?
The canonical SMILES for N-[1-[6-oxo-4-(pyridine-2-carbonylsulfonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]cyclohexyl]-4-thiophen-2-ylbenzamide is O=C(NC1(C(=O)N2CCC3C2C(=O)CN3S(=O)(=O)C(=O)c2ccccn2)CCCCC1)c1ccc(-c2cccs2)cc1.
What is the InChIKey of N-[1-[6-oxo-4-(pyridine-2-carbonylsulfonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]cyclohexyl]-4-thiophen-2-ylbenzamide?
The InChIKey is NFVZQPFYNSPWJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N4O6S2/c35-24-19-34(42(39,40)28(37)22-7-2-5-16-31-22)23-13-17-33(26(23)24)29(38)30(14-3-1-4-15-30)32-27(36)21-11-9-20(10-12-21)25-8-6-18-41-25/h2,5-12,16,18,23,26H,1,3-4,13-15,17,19H2,(H,32,36).
What are the key properties of N-[1-[6-oxo-4-(pyridine-2-carbonylsulfonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]cyclohexyl]-4-thiophen-2-ylbenzamide?
N-[1-[6-oxo-4-(pyridine-2-carbonylsulfonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]cyclohexyl]-4-thiophen-2-ylbenzamide has a molecular weight of 606.73 g/mol, XLogP of 3.27, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[6-oxo-4-(pyridine-2-carbonylsulfonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]cyclohexyl]-4-thiophen-2-ylbenzamide is sourced from PubChem (CID 87613555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).