(5S)-N-[(Z)-1-(4-chloro-3-nitrophenyl)ethylideneamino]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide

C18H18ClN3O3S — CID 7860722

IUPAC(5S)-N-[(Z)-1-(4-chloro-3-nitrophenyl)ethylideneamino]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
SMILESC/C(=N/NC(=O)c1cc2c(s1)CC[C@H](C)C2)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C18H18ClN3O3S/c1-10-3-6-16-13(7-10)9-17(26-16)18(23)21-20-11(2)12-4-5-14(19)15(8-12)22(24)25/h4-5,8-10H,3,6-7H2,1-2H3,(H,21,23)/b20-11-/t10-/m0/s1
InChIKeySGWNDEVOUVIWGZ-XLUTVVKMSA-N
MW391.88 g/mol
LogP4.59
Rot. Bonds4

About (5S)-N-[(Z)-1-(4-chloro-3-nitrophenyl)ethylideneamino]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide

(5S)-N-[(Z)-1-(4-chloro-3-nitrophenyl)ethylideneamino]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide (PubChem CID 7860722) has the molecular formula C18H18ClN3O3S and a molecular weight of 391.88 g/mol. Its IUPAC name is (5S)-N-[(Z)-1-(4-chloro-3-nitrophenyl)ethylideneamino]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name(5S)-N-[(Z)-1-(4-chloro-3-nitrophenyl)ethylideneamino]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
PubChem CID7860722
Molecular FormulaC18H18ClN3O3S
Molecular Weight391.88 g/mol
Exact Mass391.08
IUPAC Name(5S)-N-[(Z)-1-(4-chloro-3-nitrophenyl)ethylideneamino]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
SMILESC/C(=N/NC(=O)c1cc2c(s1)CC[C@H](C)C2)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C18H18ClN3O3S/c1-10-3-6-16-13(7-10)9-17(26-16)18(23)21-20-11(2)12-4-5-14(19)15(8-12)22(24)25/h4-5,8-10H,3,6-7H2,1-2H3,(H,21,23)/b20-11-/t10-/m0/s1
InChIKeySGWNDEVOUVIWGZ-XLUTVVKMSA-N
XLogP4.59
TPSA84.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.88
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(E)-1-(4-hydroxyphenyl)ethylideneamino]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 135847256
N-[(E)-1-[4-(difluoromethoxy)phenyl]ethylideneamino]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 42912716
(5R)-N-[(Z)-1-(furan-2-yl)ethylideneamino]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 7430819
N-[1-(3,4-dichlorophenyl)ethylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 3981641
(5S)-N-[(E)-1-(5-fluoro-2-hydroxyphenyl)ethylideneamino]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 135848965
5-methyl-N-(pentan-3-ylideneamino)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 16556263
2-chloro-N-[(Z)-1-(4-chloro-3-nitrophenyl)ethylideneamino]benzamide
CID 7937156
4-chloro-N-[1-(4-chlorophenyl)ethylideneamino]-3-nitrobenzamide
CID 3407766
4-chloro-N-[1-(4-methylphenyl)ethylideneamino]-3-nitrobenzamide
CID 905379
4-chloro-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-3-nitrobenzamide
CID 4861043
(5R)-N-[(Z)-1-[2-(difluoromethoxy)phenyl]ethylideneamino]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 7430996
N-[(Z)-1-(4-chloro-3-nitrophenyl)ethylideneamino]-4-[2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethoxy]benzamide
CID 26058794

Frequently Asked Questions

What is the IUPAC name of (5S)-N-[(Z)-1-(4-chloro-3-nitrophenyl)ethylideneamino]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The IUPAC name of (5S)-N-[(Z)-1-(4-chloro-3-nitrophenyl)ethylideneamino]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide (CID 7860722) is (5S)-N-[(Z)-1-(4-chloro-3-nitrophenyl)ethylideneamino]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide.
What is the SMILES notation for (5S)-N-[(Z)-1-(4-chloro-3-nitrophenyl)ethylideneamino]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The canonical SMILES for (5S)-N-[(Z)-1-(4-chloro-3-nitrophenyl)ethylideneamino]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide is C/C(=N/NC(=O)c1cc2c(s1)CC[C@H](C)C2)c1ccc(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of (5S)-N-[(Z)-1-(4-chloro-3-nitrophenyl)ethylideneamino]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The InChIKey is SGWNDEVOUVIWGZ-XLUTVVKMSA-N. The full InChI is InChI=1S/C18H18ClN3O3S/c1-10-3-6-16-13(7-10)9-17(26-16)18(23)21-20-11(2)12-4-5-14(19)15(8-12)22(24)25/h4-5,8-10H,3,6-7H2,1-2H3,(H,21,23)/b20-11-/t10-/m0/s1.
What are the key properties of (5S)-N-[(Z)-1-(4-chloro-3-nitrophenyl)ethylideneamino]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
(5S)-N-[(Z)-1-(4-chloro-3-nitrophenyl)ethylideneamino]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide has a molecular weight of 391.88 g/mol, XLogP of 4.59, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-N-[(Z)-1-(4-chloro-3-nitrophenyl)ethylideneamino]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 7860722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).