(E)-N-butan-2-yl-3-(4-nitrophenyl)-N-[2-oxo-2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]prop-2-enamide

C28H29N3O4S — CID 6112336

IUPAC(E)-N-butan-2-yl-3-(4-nitrophenyl)-N-[2-oxo-2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]prop-2-enamide
SMILESCCC(C)N(CC(=O)N1CCc2sccc2C1c1ccccc1)C(=O)/C=C/c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C28H29N3O4S/c1-3-20(2)30(26(32)14-11-21-9-12-23(13-10-21)31(34)35)19-27(33)29-17-15-25-24(16-18-36-25)28(29)22-7-5-4-6-8-22/h4-14,16,18,20,28H,3,15,17,19H2,1-2H3/b14-11+
InChIKeyXKLRITCKXNSQJP-SDNWHVSQSA-N
MW503.62 g/mol
LogP5.47
Rot. Bonds8

About (E)-N-butan-2-yl-3-(4-nitrophenyl)-N-[2-oxo-2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]prop-2-enamide

(E)-N-butan-2-yl-3-(4-nitrophenyl)-N-[2-oxo-2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]prop-2-enamide (PubChem CID 6112336) has the molecular formula C28H29N3O4S and a molecular weight of 503.62 g/mol. Its IUPAC name is (E)-N-butan-2-yl-3-(4-nitrophenyl)-N-[2-oxo-2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-butan-2-yl-3-(4-nitrophenyl)-N-[2-oxo-2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]prop-2-enamide
PubChem CID6112336
Molecular FormulaC28H29N3O4S
Molecular Weight503.62 g/mol
Exact Mass503.19
IUPAC Name(E)-N-butan-2-yl-3-(4-nitrophenyl)-N-[2-oxo-2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]prop-2-enamide
SMILESCCC(C)N(CC(=O)N1CCc2sccc2C1c1ccccc1)C(=O)/C=C/c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C28H29N3O4S/c1-3-20(2)30(26(32)14-11-21-9-12-23(13-10-21)31(34)35)19-27(33)29-17-15-25-24(16-18-36-25)28(29)22-7-5-4-6-8-22/h4-14,16,18,20,28H,3,15,17,19H2,1-2H3/b14-11+
InChIKeyXKLRITCKXNSQJP-SDNWHVSQSA-N
XLogP5.47
TPSA83.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.62
LogP ≤ 55.47
H-Bond Donors ≤ 50
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'}

Analyze (E)-N-butan-2-yl-3-(4-nitrophenyl)-N-[2-oxo-2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]prop-2-enamide with MolForge

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Related Compounds

N-[(2S)-butan-2-yl]-N-[2-oxo-2-[(4S)-4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]propanamide
CID 7289270
N-[(2R)-butan-2-yl]-2,2-dimethyl-N-[2-oxo-2-[(4R)-4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]propanamide
CID 7283286
(E)-N-tert-butyl-N-[2-oxo-2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-3-phenylprop-2-enamide
CID 6078219
N-butan-2-yl-N-[2-oxo-2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]hexanamide
CID 5023565
(E)-N-[2-[(4S)-4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-(4-nitrophenyl)-N-prop-2-enylprop-2-enamide
CID 92516185
N-[(2S)-butan-2-yl]-N-[2-oxo-2-[(4R)-4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]naphthalene-2-carboxamide
CID 92515783
N-[(2S)-butan-2-yl]-N-[2-oxo-2-[(4S)-4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]naphthalene-2-carboxamide
CID 92515781
N-butan-2-yl-2-(4-fluorophenyl)-N-[2-oxo-2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]acetamide
CID 4317536
3-(1-adamantyl)-1-butan-2-yl-1-[2-oxo-2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]urea
CID 3578760
N-[2-oxo-2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-N-propan-2-ylcyclopropanecarboxamide
CID 5157507
1-butan-2-yl-3,3-dimethyl-1-[2-[4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]urea
CID 3984487
N-[(2S)-butan-2-yl]-N-[2-[(4S)-4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]propanamide
CID 7482610

Frequently Asked Questions

What is the IUPAC name of (E)-N-butan-2-yl-3-(4-nitrophenyl)-N-[2-oxo-2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]prop-2-enamide?
The IUPAC name of (E)-N-butan-2-yl-3-(4-nitrophenyl)-N-[2-oxo-2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]prop-2-enamide (CID 6112336) is (E)-N-butan-2-yl-3-(4-nitrophenyl)-N-[2-oxo-2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]prop-2-enamide.
What is the SMILES notation for (E)-N-butan-2-yl-3-(4-nitrophenyl)-N-[2-oxo-2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]prop-2-enamide?
The canonical SMILES for (E)-N-butan-2-yl-3-(4-nitrophenyl)-N-[2-oxo-2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]prop-2-enamide is CCC(C)N(CC(=O)N1CCc2sccc2C1c1ccccc1)C(=O)/C=C/c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (E)-N-butan-2-yl-3-(4-nitrophenyl)-N-[2-oxo-2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]prop-2-enamide?
The InChIKey is XKLRITCKXNSQJP-SDNWHVSQSA-N. The full InChI is InChI=1S/C28H29N3O4S/c1-3-20(2)30(26(32)14-11-21-9-12-23(13-10-21)31(34)35)19-27(33)29-17-15-25-24(16-18-36-25)28(29)22-7-5-4-6-8-22/h4-14,16,18,20,28H,3,15,17,19H2,1-2H3/b14-11+.
What are the key properties of (E)-N-butan-2-yl-3-(4-nitrophenyl)-N-[2-oxo-2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]prop-2-enamide?
(E)-N-butan-2-yl-3-(4-nitrophenyl)-N-[2-oxo-2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]prop-2-enamide has a molecular weight of 503.62 g/mol, XLogP of 5.47, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-butan-2-yl-3-(4-nitrophenyl)-N-[2-oxo-2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]prop-2-enamide is sourced from PubChem (CID 6112336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).