(1R,2R,3R,4R)-3-[[4-(4-butylphenyl)-3-ethoxycarbonylthiophen-2-yl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid

C25H29NO6S — CID 100699051

IUPAC(1R,2R,3R,4R)-3-[[4-(4-butylphenyl)-3-ethoxycarbonylthiophen-2-yl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCCCCc1ccc(-c2csc(NC(=O)[C@@H]3[C@@H](C(=O)O)[C@H]4CC[C@H]3O4)c2C(=O)OCC)cc1
InChIInChI=1S/C25H29NO6S/c1-3-5-6-14-7-9-15(10-8-14)16-13-33-23(19(16)25(30)31-4-2)26-22(27)20-17-11-12-18(32-17)21(20)24(28)29/h7-10,13,17-18,20-21H,3-6,11-12H2,1-2H3,(H,26,27)(H,28,29)/t17-,18-,20+,21+/m1/s1
InChIKeyCXNJPTWSJVTPCZ-QCFAMHMHSA-N
MW471.58 g/mol
LogP4.75
Rot. Bonds9

About (1R,2R,3R,4R)-3-[[4-(4-butylphenyl)-3-ethoxycarbonylthiophen-2-yl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid

(1R,2R,3R,4R)-3-[[4-(4-butylphenyl)-3-ethoxycarbonylthiophen-2-yl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 100699051) has the molecular formula C25H29NO6S and a molecular weight of 471.58 g/mol. Its IUPAC name is (1R,2R,3R,4R)-3-[[4-(4-butylphenyl)-3-ethoxycarbonylthiophen-2-yl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name(1R,2R,3R,4R)-3-[[4-(4-butylphenyl)-3-ethoxycarbonylthiophen-2-yl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID100699051
Molecular FormulaC25H29NO6S
Molecular Weight471.58 g/mol
Exact Mass471.17
IUPAC Name(1R,2R,3R,4R)-3-[[4-(4-butylphenyl)-3-ethoxycarbonylthiophen-2-yl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCCCCc1ccc(-c2csc(NC(=O)[C@@H]3[C@@H](C(=O)O)[C@H]4CC[C@H]3O4)c2C(=O)OCC)cc1
InChIInChI=1S/C25H29NO6S/c1-3-5-6-14-7-9-15(10-8-14)16-13-33-23(19(16)25(30)31-4-2)26-22(27)20-17-11-12-18(32-17)21(20)24(28)29/h7-10,13,17-18,20-21H,3-6,11-12H2,1-2H3,(H,26,27)(H,28,29)/t17-,18-,20+,21+/m1/s1
InChIKeyCXNJPTWSJVTPCZ-QCFAMHMHSA-N
XLogP4.75
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.58
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_amino_Ab(40)', 'substructure': 'N/A'}

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Related Compounds

(1R,2S,3S,4R)-3-[[4-(2,4-dimethylphenyl)-3-propoxycarbonylthiophen-2-yl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 124579680
(1R,2S,3R,4R)-3-[[4-(2,4-dimethylphenyl)-3-propoxycarbonylthiophen-2-yl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 124579679
(1R,2R,3R,4R)-3-[[4-(4-tert-butylphenyl)-3-methoxycarbonylthiophen-2-yl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 99719397
(1R,2R,3S,4S)-3-[[3-carbamoyl-4-(4-chlorophenyl)thiophen-2-yl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 27525700
cis-(1S,2R)-2-[[3-ethoxycarbonyl-4-(4-methylphenyl)thiophen-2-yl]carbamoyl]cyclohexane-1-carboxylic acid
CID 1013046
ethyl 2-acetamido-4-(4-ethylphenyl)thiophene-3-carboxylate
CID 735051
(1S,6S)-6-[[3-ethoxycarbonyl-4-(4-methylphenyl)thiophen-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 1013009
(1S,2R,3S,4S)-3-[(3-ethoxycarbonyl-5-propylthiophen-2-yl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 98203693
(1R,2R,3R,4R)-3-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 99721755
(1S,2R,3S,4S)-3-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 98129213
(1R,2R,3S,4S)-3-[(3-ethoxycarbonyl-5,6,7,8,9,10-hexahydro-4H-cyclonona[b]thiophen-2-yl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 27527375
3-[(16-ethoxycarbonyl-14-thiabicyclo[11.3.0]hexadeca-1(13),15-dien-15-yl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 3621283

Frequently Asked Questions

What is the IUPAC name of (1R,2R,3R,4R)-3-[[4-(4-butylphenyl)-3-ethoxycarbonylthiophen-2-yl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of (1R,2R,3R,4R)-3-[[4-(4-butylphenyl)-3-ethoxycarbonylthiophen-2-yl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid (CID 100699051) is (1R,2R,3R,4R)-3-[[4-(4-butylphenyl)-3-ethoxycarbonylthiophen-2-yl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for (1R,2R,3R,4R)-3-[[4-(4-butylphenyl)-3-ethoxycarbonylthiophen-2-yl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for (1R,2R,3R,4R)-3-[[4-(4-butylphenyl)-3-ethoxycarbonylthiophen-2-yl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid is CCCCc1ccc(-c2csc(NC(=O)[C@@H]3[C@@H](C(=O)O)[C@H]4CC[C@H]3O4)c2C(=O)OCC)cc1.
What is the InChIKey of (1R,2R,3R,4R)-3-[[4-(4-butylphenyl)-3-ethoxycarbonylthiophen-2-yl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is CXNJPTWSJVTPCZ-QCFAMHMHSA-N. The full InChI is InChI=1S/C25H29NO6S/c1-3-5-6-14-7-9-15(10-8-14)16-13-33-23(19(16)25(30)31-4-2)26-22(27)20-17-11-12-18(32-17)21(20)24(28)29/h7-10,13,17-18,20-21H,3-6,11-12H2,1-2H3,(H,26,27)(H,28,29)/t17-,18-,20+,21+/m1/s1.
What are the key properties of (1R,2R,3R,4R)-3-[[4-(4-butylphenyl)-3-ethoxycarbonylthiophen-2-yl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
(1R,2R,3R,4R)-3-[[4-(4-butylphenyl)-3-ethoxycarbonylthiophen-2-yl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 471.58 g/mol, XLogP of 4.75, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3R,4R)-3-[[4-(4-butylphenyl)-3-ethoxycarbonylthiophen-2-yl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 100699051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).