(6S)-6-methyl-2-[(3-nitro-4-piperidin-1-ylbenzoyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C23H27N5O4S2 — CID 26020347

IUPAC(6S)-6-methyl-2-[(3-nitro-4-piperidin-1-ylbenzoyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESC[C@H]1CCc2c(sc(NC(=S)NC(=O)c3ccc(N4CCCCC4)c([N+](=O)[O-])c3)c2C(N)=O)C1
InChIInChI=1S/C23H27N5O4S2/c1-13-5-7-15-18(11-13)34-22(19(15)20(24)29)26-23(33)25-21(30)14-6-8-16(17(12-14)28(31)32)27-9-3-2-4-10-27/h6,8,12-13H,2-5,7,9-11H2,1H3,(H2,24,29)(H2,25,26,30,33)/t13-/m0/s1
InChIKeyMHVNBUOGUVBAFQ-ZDUSSCGKSA-N
MW501.63 g/mol
LogP4.00
Rot. Bonds5

About (6S)-6-methyl-2-[(3-nitro-4-piperidin-1-ylbenzoyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

(6S)-6-methyl-2-[(3-nitro-4-piperidin-1-ylbenzoyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 26020347) has the molecular formula C23H27N5O4S2 and a molecular weight of 501.63 g/mol. Its IUPAC name is (6S)-6-methyl-2-[(3-nitro-4-piperidin-1-ylbenzoyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound Name(6S)-6-methyl-2-[(3-nitro-4-piperidin-1-ylbenzoyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID26020347
Molecular FormulaC23H27N5O4S2
Molecular Weight501.63 g/mol
Exact Mass501.15
IUPAC Name(6S)-6-methyl-2-[(3-nitro-4-piperidin-1-ylbenzoyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESC[C@H]1CCc2c(sc(NC(=S)NC(=O)c3ccc(N4CCCCC4)c([N+](=O)[O-])c3)c2C(N)=O)C1
InChIInChI=1S/C23H27N5O4S2/c1-13-5-7-15-18(11-13)34-22(19(15)20(24)29)26-23(33)25-21(30)14-6-8-16(17(12-14)28(31)32)27-9-3-2-4-10-27/h6,8,12-13H,2-5,7,9-11H2,1H3,(H2,24,29)(H2,25,26,30,33)/t13-/m0/s1
InChIKeyMHVNBUOGUVBAFQ-ZDUSSCGKSA-N
XLogP4.00
TPSA130.60 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.63
LogP ≤ 54.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(6S)-2-[(4-ethoxy-3-nitrobenzoyl)carbamothioylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 30434927
2-[[4-(4-methylpiperidin-1-yl)-3-nitrobenzoyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
CID 17099185
ethyl 2-[(3-nitro-4-piperidin-1-ylbenzoyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 17314652
N-[[(6S)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamothioyl]-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 40860791
6-tert-butyl-2-[[4-(4-methylpiperidin-1-yl)-3-nitrobenzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 17274719
(6R)-2-[(4-chlorobenzoyl)carbamothioylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 40571708
2-[(4-chloro-3-nitrobenzoyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 2850809
(6R)-2-[(4-iodobenzoyl)carbamothioylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 40860982
(6S)-2-[(4-bromobenzoyl)carbamothioylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 1355197
(6R)-6-methyl-2-[(3-methylbenzoyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 1396218
(6S)-2-[(3-bromo-4-methoxybenzoyl)carbamothioylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 30581837
N-[[(6S)-3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamothioyl]-1,3-benzodioxole-5-carboxamide
CID 40654301

Frequently Asked Questions

What is the IUPAC name of (6S)-6-methyl-2-[(3-nitro-4-piperidin-1-ylbenzoyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of (6S)-6-methyl-2-[(3-nitro-4-piperidin-1-ylbenzoyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 26020347) is (6S)-6-methyl-2-[(3-nitro-4-piperidin-1-ylbenzoyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for (6S)-6-methyl-2-[(3-nitro-4-piperidin-1-ylbenzoyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for (6S)-6-methyl-2-[(3-nitro-4-piperidin-1-ylbenzoyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is C[C@H]1CCc2c(sc(NC(=S)NC(=O)c3ccc(N4CCCCC4)c([N+](=O)[O-])c3)c2C(N)=O)C1.
What is the InChIKey of (6S)-6-methyl-2-[(3-nitro-4-piperidin-1-ylbenzoyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is MHVNBUOGUVBAFQ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C23H27N5O4S2/c1-13-5-7-15-18(11-13)34-22(19(15)20(24)29)26-23(33)25-21(30)14-6-8-16(17(12-14)28(31)32)27-9-3-2-4-10-27/h6,8,12-13H,2-5,7,9-11H2,1H3,(H2,24,29)(H2,25,26,30,33)/t13-/m0/s1.
What are the key properties of (6S)-6-methyl-2-[(3-nitro-4-piperidin-1-ylbenzoyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
(6S)-6-methyl-2-[(3-nitro-4-piperidin-1-ylbenzoyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 501.63 g/mol, XLogP of 4.00, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-methyl-2-[(3-nitro-4-piperidin-1-ylbenzoyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 26020347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).