(1S,2S,3S,4S)-3-[(4-phenyl-3-propan-2-yloxycarbonylthiophen-2-yl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid

C23H25NO5S — CID 98129267

IUPAC(1S,2S,3S,4S)-3-[(4-phenyl-3-propan-2-yloxycarbonylthiophen-2-yl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCC(C)OC(=O)c1c(-c2ccccc2)csc1NC(=O)[C@H]1[C@H]2CC[C@@H](C2)[C@@H]1C(=O)O
InChIInChI=1S/C23H25NO5S/c1-12(2)29-23(28)19-16(13-6-4-3-5-7-13)11-30-21(19)24-20(25)17-14-8-9-15(10-14)18(17)22(26)27/h3-7,11-12,14-15,17-18H,8-10H2,1-2H3,(H,24,25)(H,26,27)/t14-,15-,17-,18-/m0/s1
InChIKeyLJFLXWUVAAVKBK-LAQRGFTBSA-N
MW427.52 g/mol
LogP4.67
Rot. Bonds6

About (1S,2S,3S,4S)-3-[(4-phenyl-3-propan-2-yloxycarbonylthiophen-2-yl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid

(1S,2S,3S,4S)-3-[(4-phenyl-3-propan-2-yloxycarbonylthiophen-2-yl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 98129267) has the molecular formula C23H25NO5S and a molecular weight of 427.52 g/mol. Its IUPAC name is (1S,2S,3S,4S)-3-[(4-phenyl-3-propan-2-yloxycarbonylthiophen-2-yl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name(1S,2S,3S,4S)-3-[(4-phenyl-3-propan-2-yloxycarbonylthiophen-2-yl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID98129267
Molecular FormulaC23H25NO5S
Molecular Weight427.52 g/mol
Exact Mass427.15
IUPAC Name(1S,2S,3S,4S)-3-[(4-phenyl-3-propan-2-yloxycarbonylthiophen-2-yl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCC(C)OC(=O)c1c(-c2ccccc2)csc1NC(=O)[C@H]1[C@H]2CC[C@@H](C2)[C@@H]1C(=O)O
InChIInChI=1S/C23H25NO5S/c1-12(2)29-23(28)19-16(13-6-4-3-5-7-13)11-30-21(19)24-20(25)17-14-8-9-15(10-14)18(17)22(26)27/h3-7,11-12,14-15,17-18H,8-10H2,1-2H3,(H,24,25)(H,26,27)/t14-,15-,17-,18-/m0/s1
InChIKeyLJFLXWUVAAVKBK-LAQRGFTBSA-N
XLogP4.67
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.52
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[[4-(4-bromophenyl)-3-propan-2-yloxycarbonylthiophen-2-yl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 4079929
3-[[4-(2,4-dichlorophenyl)-3-propan-2-yloxycarbonylthiophen-2-yl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 2887251
cis-(1R,2S)-2-[(4-phenyl-3-propan-2-yloxycarbonylthiophen-2-yl)carbamoyl]cyclohexane-1-carboxylic acid
CID 1014544
(1S,2S,3R,4R)-3-[[4-(4-tert-butylphenyl)-3-methoxycarbonylthiophen-2-yl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 28963679
(1S,6R)-6-[(4-phenyl-3-propan-2-yloxycarbonylthiophen-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 40559120
(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
[(2R)-1-(carbamoylamino)-1-oxopropan-2-yl] 2-(cyclopropanecarbonylamino)-4-phenylthiophene-3-carboxylate
CID 7791916
(1S,2R,3S,4S)-3-[(3-ethoxycarbonyl-4-naphthalen-1-ylthiophen-2-yl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 124723740
[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 2-(cyclopropanecarbonylamino)-4-phenylthiophene-3-carboxylate
CID 7791921
(1R,2R,3R,4R)-3-[(4-phenyl-3-propoxycarbonylthiophen-2-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 124713652
3-[[3-ethoxycarbonyl-4-(4-ethoxyphenyl)thiophen-2-yl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylate
CID 73129788
cis-(1S,2R)-2-[(3-methoxycarbonyl-4-phenylthiophen-2-yl)carbamoyl]cyclohexane-1-carboxylic acid
CID 1013035

Frequently Asked Questions

What is the IUPAC name of (1S,2S,3S,4S)-3-[(4-phenyl-3-propan-2-yloxycarbonylthiophen-2-yl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of (1S,2S,3S,4S)-3-[(4-phenyl-3-propan-2-yloxycarbonylthiophen-2-yl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid (CID 98129267) is (1S,2S,3S,4S)-3-[(4-phenyl-3-propan-2-yloxycarbonylthiophen-2-yl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for (1S,2S,3S,4S)-3-[(4-phenyl-3-propan-2-yloxycarbonylthiophen-2-yl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for (1S,2S,3S,4S)-3-[(4-phenyl-3-propan-2-yloxycarbonylthiophen-2-yl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid is CC(C)OC(=O)c1c(-c2ccccc2)csc1NC(=O)[C@H]1[C@H]2CC[C@@H](C2)[C@@H]1C(=O)O.
What is the InChIKey of (1S,2S,3S,4S)-3-[(4-phenyl-3-propan-2-yloxycarbonylthiophen-2-yl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is LJFLXWUVAAVKBK-LAQRGFTBSA-N. The full InChI is InChI=1S/C23H25NO5S/c1-12(2)29-23(28)19-16(13-6-4-3-5-7-13)11-30-21(19)24-20(25)17-14-8-9-15(10-14)18(17)22(26)27/h3-7,11-12,14-15,17-18H,8-10H2,1-2H3,(H,24,25)(H,26,27)/t14-,15-,17-,18-/m0/s1.
What are the key properties of (1S,2S,3S,4S)-3-[(4-phenyl-3-propan-2-yloxycarbonylthiophen-2-yl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid?
(1S,2S,3S,4S)-3-[(4-phenyl-3-propan-2-yloxycarbonylthiophen-2-yl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 427.52 g/mol, XLogP of 4.67, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3S,4S)-3-[(4-phenyl-3-propan-2-yloxycarbonylthiophen-2-yl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 98129267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).