(6R)-2-[(5-chloro-2-nitrobenzoyl)amino]-6-propyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C19H20ClN3O4S — CID 1219777

IUPAC(6R)-2-[(5-chloro-2-nitrobenzoyl)amino]-6-propyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCCC[C@@H]1CCc2c(sc(NC(=O)c3cc(Cl)ccc3[N+](=O)[O-])c2C(N)=O)C1
InChIInChI=1S/C19H20ClN3O4S/c1-2-3-10-4-6-12-15(8-10)28-19(16(12)17(21)24)22-18(25)13-9-11(20)5-7-14(13)23(26)27/h5,7,9-10H,2-4,6,8H2,1H3,(H2,21,24)(H,22,25)/t10-/m1/s1
InChIKeyMRBDQQIWWAOTBC-SNVBAGLBSA-N
MW421.91 g/mol
LogP4.57
Rot. Bonds6

About (6R)-2-[(5-chloro-2-nitrobenzoyl)amino]-6-propyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

(6R)-2-[(5-chloro-2-nitrobenzoyl)amino]-6-propyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 1219777) has the molecular formula C19H20ClN3O4S and a molecular weight of 421.91 g/mol. Its IUPAC name is (6R)-2-[(5-chloro-2-nitrobenzoyl)amino]-6-propyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound Name(6R)-2-[(5-chloro-2-nitrobenzoyl)amino]-6-propyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID1219777
Molecular FormulaC19H20ClN3O4S
Molecular Weight421.91 g/mol
Exact Mass421.09
IUPAC Name(6R)-2-[(5-chloro-2-nitrobenzoyl)amino]-6-propyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCCC[C@@H]1CCc2c(sc(NC(=O)c3cc(Cl)ccc3[N+](=O)[O-])c2C(N)=O)C1
InChIInChI=1S/C19H20ClN3O4S/c1-2-3-10-4-6-12-15(8-10)28-19(16(12)17(21)24)22-18(25)13-9-11(20)5-7-14(13)23(26)27/h5,7,9-10H,2-4,6,8H2,1H3,(H2,21,24)(H,22,25)/t10-/m1/s1
InChIKeyMRBDQQIWWAOTBC-SNVBAGLBSA-N
XLogP4.57
TPSA115.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.91
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (6R)-2-[(5-chloro-2-nitrobenzoyl)amino]-6-propyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide with MolForge

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Related Compounds

2-[(5-chloro-2-nitrobenzoyl)amino]-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 4090676
ethyl 2-[(5-chloro-2-nitrobenzoyl)amino]-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 5050773
2-[(5-chloro-2-nitrobenzoyl)amino]-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 5183528
(6S)-2-[(3-chlorobenzoyl)amino]-6-propyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 1011933
(6R)-2-[(4-chloro-3-nitrobenzoyl)amino]-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 40538719
2-[(4-chloro-3-nitrobenzoyl)amino]-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 3649255
N-[(6R)-3-carbamoyl-6-propyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-methylfuran-3-carboxamide
CID 40579576
propyl 2-[(5-chloro-2-nitrobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4232195
(6R)-2-[(4-fluorobenzoyl)amino]-6-propyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 1222797
2-[(3,4-dichlorophenyl)carbamoylamino]-6-propyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 3638419
(6R)-2-[(2,4-dimethoxybenzoyl)amino]-6-propyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 40579559
ethyl 2-[(5-chloro-2-nitrobenzoyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 1001464

Frequently Asked Questions

What is the IUPAC name of (6R)-2-[(5-chloro-2-nitrobenzoyl)amino]-6-propyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of (6R)-2-[(5-chloro-2-nitrobenzoyl)amino]-6-propyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 1219777) is (6R)-2-[(5-chloro-2-nitrobenzoyl)amino]-6-propyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for (6R)-2-[(5-chloro-2-nitrobenzoyl)amino]-6-propyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for (6R)-2-[(5-chloro-2-nitrobenzoyl)amino]-6-propyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is CCC[C@@H]1CCc2c(sc(NC(=O)c3cc(Cl)ccc3[N+](=O)[O-])c2C(N)=O)C1.
What is the InChIKey of (6R)-2-[(5-chloro-2-nitrobenzoyl)amino]-6-propyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is MRBDQQIWWAOTBC-SNVBAGLBSA-N. The full InChI is InChI=1S/C19H20ClN3O4S/c1-2-3-10-4-6-12-15(8-10)28-19(16(12)17(21)24)22-18(25)13-9-11(20)5-7-14(13)23(26)27/h5,7,9-10H,2-4,6,8H2,1H3,(H2,21,24)(H,22,25)/t10-/m1/s1.
What are the key properties of (6R)-2-[(5-chloro-2-nitrobenzoyl)amino]-6-propyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
(6R)-2-[(5-chloro-2-nitrobenzoyl)amino]-6-propyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 421.91 g/mol, XLogP of 4.57, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-2-[(5-chloro-2-nitrobenzoyl)amino]-6-propyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 1219777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).