(1R,2R,3S,4S)-3-[[(6S)-3-methoxycarbonyl-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid

C23H31NO6S — CID 29055785

IUPAC(1R,2R,3S,4S)-3-[[(6S)-3-methoxycarbonyl-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCCC(C)(C)[C@H]1CCc2c(sc(NC(=O)[C@H]3[C@@H](C(=O)O)[C@H]4CC[C@@H]3O4)c2C(=O)OC)C1
InChIInChI=1S/C23H31NO6S/c1-5-23(2,3)11-6-7-12-15(10-11)31-20(16(12)22(28)29-4)24-19(25)17-13-8-9-14(30-13)18(17)21(26)27/h11,13-14,17-18H,5-10H2,1-4H3,(H,24,25)(H,26,27)/t11-,13-,14+,17+,18-/m0/s1
InChIKeyDIMFTUHFTPGNFD-CMBFZQBHSA-N
MW449.57 g/mol
LogP3.89
Rot. Bonds6

About (1R,2R,3S,4S)-3-[[(6S)-3-methoxycarbonyl-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid

(1R,2R,3S,4S)-3-[[(6S)-3-methoxycarbonyl-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 29055785) has the molecular formula C23H31NO6S and a molecular weight of 449.57 g/mol. Its IUPAC name is (1R,2R,3S,4S)-3-[[(6S)-3-methoxycarbonyl-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name(1R,2R,3S,4S)-3-[[(6S)-3-methoxycarbonyl-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID29055785
Molecular FormulaC23H31NO6S
Molecular Weight449.57 g/mol
Exact Mass449.19
IUPAC Name(1R,2R,3S,4S)-3-[[(6S)-3-methoxycarbonyl-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCCC(C)(C)[C@H]1CCc2c(sc(NC(=O)[C@H]3[C@@H](C(=O)O)[C@H]4CC[C@@H]3O4)c2C(=O)OC)C1
InChIInChI=1S/C23H31NO6S/c1-5-23(2,3)11-6-7-12-15(10-11)31-20(16(12)22(28)29-4)24-19(25)17-13-8-9-14(30-13)18(17)21(26)27/h11,13-14,17-18H,5-10H2,1-4H3,(H,24,25)(H,26,27)/t11-,13-,14+,17+,18-/m0/s1
InChIKeyDIMFTUHFTPGNFD-CMBFZQBHSA-N
XLogP3.89
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.57
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_amino_C(7)', 'substructure': 'N/A'}

Analyze (1R,2R,3S,4S)-3-[[(6S)-3-methoxycarbonyl-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid with MolForge

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Related Compounds

(1R,2S,3R,4R)-3-[[(6R)-3-methoxycarbonyl-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 124713066
cis-(1S,2R)-2-[[(6R)-3-methoxycarbonyl-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]cyclohexane-1-carboxylic acid
CID 27527394
methyl (6S)-2-[[4-[[(6S)-3-methoxycarbonyl-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]benzoyl]amino]-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 40732923
(1S,2R,3R,4S)-3-[(3-methoxycarbonyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 98118219
methyl (6R)-2-(adamantane-1-carbonylamino)-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 40733088
methyl 2-(hexanoylamino)-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4625504
methyl 6-(2-methylbutan-2-yl)-2-(pyridine-4-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 5184313
methyl 2-[(4-bromobenzoyl)amino]-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4074556
methyl 2-[[6-[[3-methoxycarbonyl-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]pyridine-2-carbonyl]amino]-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 5070836
(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
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,3S,4S)-3-[[(6S)-3-methoxycarbonyl-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of (1R,2R,3S,4S)-3-[[(6S)-3-methoxycarbonyl-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid (CID 29055785) is (1R,2R,3S,4S)-3-[[(6S)-3-methoxycarbonyl-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for (1R,2R,3S,4S)-3-[[(6S)-3-methoxycarbonyl-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for (1R,2R,3S,4S)-3-[[(6S)-3-methoxycarbonyl-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid is CCC(C)(C)[C@H]1CCc2c(sc(NC(=O)[C@H]3[C@@H](C(=O)O)[C@H]4CC[C@@H]3O4)c2C(=O)OC)C1.
What is the InChIKey of (1R,2R,3S,4S)-3-[[(6S)-3-methoxycarbonyl-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is DIMFTUHFTPGNFD-CMBFZQBHSA-N. The full InChI is InChI=1S/C23H31NO6S/c1-5-23(2,3)11-6-7-12-15(10-11)31-20(16(12)22(28)29-4)24-19(25)17-13-8-9-14(30-13)18(17)21(26)27/h11,13-14,17-18H,5-10H2,1-4H3,(H,24,25)(H,26,27)/t11-,13-,14+,17+,18-/m0/s1.
What are the key properties of (1R,2R,3S,4S)-3-[[(6S)-3-methoxycarbonyl-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
(1R,2R,3S,4S)-3-[[(6S)-3-methoxycarbonyl-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 449.57 g/mol, XLogP of 3.89, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3S,4S)-3-[[(6S)-3-methoxycarbonyl-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 29055785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).