(1R,2S,3R,4S)-3-[[3-(cyclopropylcarbamoyl)-4-phenylthiophen-2-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

C23H22N2O4S — CID 51705997

IUPAC(1R,2S,3R,4S)-3-[[3-(cyclopropylcarbamoyl)-4-phenylthiophen-2-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESO=C(NC1CC1)c1c(-c2ccccc2)csc1NC(=O)[C@H]1[C@@H](C(=O)O)[C@H]2C=C[C@@H]1C2
InChIInChI=1S/C23H22N2O4S/c26-20(17-13-6-7-14(10-13)18(17)23(28)29)25-22-19(21(27)24-15-8-9-15)16(11-30-22)12-4-2-1-3-5-12/h1-7,11,13-15,17-18H,8-10H2,(H,24,27)(H,25,26)(H,28,29)/t13-,14+,17-,18+/m1/s1
InChIKeyLUXNNMIEGIKAMQ-NONVJHHQSA-N
MW422.51 g/mol
LogP3.77
Rot. Bonds6

About (1R,2S,3R,4S)-3-[[3-(cyclopropylcarbamoyl)-4-phenylthiophen-2-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

(1R,2S,3R,4S)-3-[[3-(cyclopropylcarbamoyl)-4-phenylthiophen-2-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 51705997) has the molecular formula C23H22N2O4S and a molecular weight of 422.51 g/mol. Its IUPAC name is (1R,2S,3R,4S)-3-[[3-(cyclopropylcarbamoyl)-4-phenylthiophen-2-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name(1R,2S,3R,4S)-3-[[3-(cyclopropylcarbamoyl)-4-phenylthiophen-2-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID51705997
Molecular FormulaC23H22N2O4S
Molecular Weight422.51 g/mol
Exact Mass422.13
IUPAC Name(1R,2S,3R,4S)-3-[[3-(cyclopropylcarbamoyl)-4-phenylthiophen-2-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESO=C(NC1CC1)c1c(-c2ccccc2)csc1NC(=O)[C@H]1[C@@H](C(=O)O)[C@H]2C=C[C@@H]1C2
InChIInChI=1S/C23H22N2O4S/c26-20(17-13-6-7-14(10-13)18(17)23(28)29)25-22-19(21(27)24-15-8-9-15)16(11-30-22)12-4-2-1-3-5-12/h1-7,11,13-15,17-18H,8-10H2,(H,24,27)(H,25,26)(H,28,29)/t13-,14+,17-,18+/m1/s1
InChIKeyLUXNNMIEGIKAMQ-NONVJHHQSA-N
XLogP3.77
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.51
LogP ≤ 53.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

6-[[3-(cyclopropylcarbamoyl)-4-phenylthiophen-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 17377600
(1R,2R,3R,4R)-3-[(4-phenyl-3-propoxycarbonylthiophen-2-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 124713652
(1R,2R,3R,4R)-3-[[4-(2-chlorophenyl)-3-methoxycarbonylthiophen-2-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 124791118
(1R,2S,3R,4S)-3-[[3-(cyclopentylcarbamoyl)-4,5-dimethylthiophen-2-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 51705925
(1R,2R,3R,4R)-3-[[4-(cyclopropylcarbamoyl)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 124724990
(1R,2S,3S,4R)-3-[[3-(cyclopropylcarbamoyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 98300419
(1R,2S,3S,4S)-3-[[4-(3-methylphenyl)-3-propan-2-yloxycarbonylthiophen-2-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 51706127
3-[[4-(4-fluorophenyl)-3-propoxycarbonylthiophen-2-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 17378233
(1R,2R,3R,4R)-3-[[5-(cyclopropylcarbamoyl)-2-methylphenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 124804722
3-[[3-(cyclopentylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 17377046
(1R,2S,3R,4R)-3-[[(6R)-3-(cyclopropylcarbamoyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 98300412
(1S,2S,3S,4S)-3-[(4-phenyl-3-propan-2-yloxycarbonylthiophen-2-yl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 98129267

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R,4S)-3-[[3-(cyclopropylcarbamoyl)-4-phenylthiophen-2-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of (1R,2S,3R,4S)-3-[[3-(cyclopropylcarbamoyl)-4-phenylthiophen-2-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 51705997) is (1R,2S,3R,4S)-3-[[3-(cyclopropylcarbamoyl)-4-phenylthiophen-2-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for (1R,2S,3R,4S)-3-[[3-(cyclopropylcarbamoyl)-4-phenylthiophen-2-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for (1R,2S,3R,4S)-3-[[3-(cyclopropylcarbamoyl)-4-phenylthiophen-2-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is O=C(NC1CC1)c1c(-c2ccccc2)csc1NC(=O)[C@H]1[C@@H](C(=O)O)[C@H]2C=C[C@@H]1C2.
What is the InChIKey of (1R,2S,3R,4S)-3-[[3-(cyclopropylcarbamoyl)-4-phenylthiophen-2-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is LUXNNMIEGIKAMQ-NONVJHHQSA-N. The full InChI is InChI=1S/C23H22N2O4S/c26-20(17-13-6-7-14(10-13)18(17)23(28)29)25-22-19(21(27)24-15-8-9-15)16(11-30-22)12-4-2-1-3-5-12/h1-7,11,13-15,17-18H,8-10H2,(H,24,27)(H,25,26)(H,28,29)/t13-,14+,17-,18+/m1/s1.
What are the key properties of (1R,2S,3R,4S)-3-[[3-(cyclopropylcarbamoyl)-4-phenylthiophen-2-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
(1R,2S,3R,4S)-3-[[3-(cyclopropylcarbamoyl)-4-phenylthiophen-2-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 422.51 g/mol, XLogP of 3.77, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3R,4S)-3-[[3-(cyclopropylcarbamoyl)-4-phenylthiophen-2-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 51705997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).