(6R)-2-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]-6-propyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C21H23N3O4S — CID 1008017

IUPAC(6R)-2-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]-6-propyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCCC[C@@H]1CCc2c(sc(NC(=O)/C=C/c3ccc([N+](=O)[O-])cc3)c2C(N)=O)C1
InChIInChI=1S/C21H23N3O4S/c1-2-3-14-6-10-16-17(12-14)29-21(19(16)20(22)26)23-18(25)11-7-13-4-8-15(9-5-13)24(27)28/h4-5,7-9,11,14H,2-3,6,10,12H2,1H3,(H2,22,26)(H,23,25)/b11-7+/t14-/m1/s1
InChIKeyKBOGDXRUAUCMKZ-DPQIITEBSA-N
MW413.50 g/mol
LogP4.31
Rot. Bonds7

About (6R)-2-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]-6-propyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

(6R)-2-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]-6-propyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 1008017) has the molecular formula C21H23N3O4S and a molecular weight of 413.50 g/mol. Its IUPAC name is (6R)-2-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]-6-propyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound Name(6R)-2-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]-6-propyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID1008017
Molecular FormulaC21H23N3O4S
Molecular Weight413.50 g/mol
Exact Mass413.14
IUPAC Name(6R)-2-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]-6-propyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCCC[C@@H]1CCc2c(sc(NC(=O)/C=C/c3ccc([N+](=O)[O-])cc3)c2C(N)=O)C1
InChIInChI=1S/C21H23N3O4S/c1-2-3-14-6-10-16-17(12-14)29-21(19(16)20(22)26)23-18(25)11-7-13-4-8-15(9-5-13)24(27)28/h4-5,7-9,11,14H,2-3,6,10,12H2,1H3,(H2,22,26)(H,23,25)/b11-7+/t14-/m1/s1
InChIKeyKBOGDXRUAUCMKZ-DPQIITEBSA-N
XLogP4.31
TPSA115.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.50
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_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

2-[3-(4-tert-butylphenyl)prop-2-enoylamino]-6-propyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 5161605
2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]-6-propyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 6386278
2-[3-(4-nitrophenyl)prop-2-enoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 3383817
(Z)-4-[[(6R)-3-carbamoyl-6-propyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-4-oxobut-2-enoic acid
CID 2164332
6-ethyl-2-[3-(4-propan-2-ylphenyl)prop-2-enoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 4182990
2-[3-(2-chloro-6-fluorophenyl)prop-2-enoylamino]-6-propyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 4069766
2-[[(E)-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]amino]-6-propyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 6002479
2-[3-(3,4-dichlorophenyl)prop-2-enoylamino]-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 5097970
(6R)-2-[(5-chloro-2-nitrobenzoyl)amino]-6-propyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 1219777
(E)-N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-(4-nitrophenyl)prop-2-enamide
CID 7092285
ethyl 5-carbamoyl-4-methyl-2-[3-(4-nitrophenyl)prop-2-enoylamino]thiophene-3-carboxylate
CID 3484458
ethyl N-(3-carbamoyl-6-propyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamate
CID 3711663

Frequently Asked Questions

What is the IUPAC name of (6R)-2-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]-6-propyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of (6R)-2-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]-6-propyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 1008017) is (6R)-2-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]-6-propyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for (6R)-2-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]-6-propyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for (6R)-2-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]-6-propyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is CCC[C@@H]1CCc2c(sc(NC(=O)/C=C/c3ccc([N+](=O)[O-])cc3)c2C(N)=O)C1.
What is the InChIKey of (6R)-2-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]-6-propyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is KBOGDXRUAUCMKZ-DPQIITEBSA-N. The full InChI is InChI=1S/C21H23N3O4S/c1-2-3-14-6-10-16-17(12-14)29-21(19(16)20(22)26)23-18(25)11-7-13-4-8-15(9-5-13)24(27)28/h4-5,7-9,11,14H,2-3,6,10,12H2,1H3,(H2,22,26)(H,23,25)/b11-7+/t14-/m1/s1.
What are the key properties of (6R)-2-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]-6-propyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
(6R)-2-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]-6-propyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 413.50 g/mol, XLogP of 4.31, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-2-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]-6-propyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 1008017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).