methyl 2-[[(1S,2S,4R)-bicyclo[2.2.1]heptane-2-carbonyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate

C17H21NO3S — CID 737655

IUPACmethyl 2-[[(1S,2S,4R)-bicyclo[2.2.1]heptane-2-carbonyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)[C@H]2C[C@@H]3CC[C@H]2C3)sc2c1CCC2
InChIInChI=1S/C17H21NO3S/c1-21-17(20)14-11-3-2-4-13(11)22-16(14)18-15(19)12-8-9-5-6-10(12)7-9/h9-10,12H,2-8H2,1H3,(H,18,19)/t9-,10+,12+/m1/s1
InChIKeyUYDGUDMMEGWQTI-SCVCMEIPSA-N
MW319.43 g/mol
LogP3.40
Rot. Bonds3

About methyl 2-[[(1S,2S,4R)-bicyclo[2.2.1]heptane-2-carbonyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate

methyl 2-[[(1S,2S,4R)-bicyclo[2.2.1]heptane-2-carbonyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate (PubChem CID 737655) has the molecular formula C17H21NO3S and a molecular weight of 319.43 g/mol. Its IUPAC name is methyl 2-[[(1S,2S,4R)-bicyclo[2.2.1]heptane-2-carbonyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[(1S,2S,4R)-bicyclo[2.2.1]heptane-2-carbonyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
PubChem CID737655
Molecular FormulaC17H21NO3S
Molecular Weight319.43 g/mol
Exact Mass319.12
IUPAC Namemethyl 2-[[(1S,2S,4R)-bicyclo[2.2.1]heptane-2-carbonyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)[C@H]2C[C@@H]3CC[C@H]2C3)sc2c1CCC2
InChIInChI=1S/C17H21NO3S/c1-21-17(20)14-11-3-2-4-13(11)22-16(14)18-15(19)12-8-9-5-6-10(12)7-9/h9-10,12H,2-8H2,1H3,(H,18,19)/t9-,10+,12+/m1/s1
InChIKeyUYDGUDMMEGWQTI-SCVCMEIPSA-N
XLogP3.40
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.43
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 2-[[(1S,2S,4R)-bicyclo[2.2.1]heptane-2-carbonyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate with MolForge

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Related Compounds

ethyl 2-[[(1R,2S,4R)-bicyclo[2.2.1]heptane-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 98288024
propyl 2-(bicyclo[2.2.1]heptane-2-carbonylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 3665970
(1R,6S)-6-[(3-methoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid
CID 996434
(1S,6S)-6-[(3-methoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid
CID 996436
(1R,6R)-6-[(3-methoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid
CID 996435
(1S,4R)-N-(3-cyano-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)bicyclo[2.2.1]heptane-2-carboxamide
CID 44725140
trans-(1S,2S)-2-[(3-methoxycarbonyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)carbamoyl]cyclohexane-1-carboxylate
CID 6592994
trans-(1S,2S)-2-[(3-methoxycarbonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)carbamoyl]cyclohexane-1-carboxylate
CID 2165470
methyl 2-[[(1R,2S,4S)-bicyclo[2.2.1]heptane-2-carbonyl]amino]-4-ethyl-5-methylthiophene-3-carboxylate
CID 11895568
propyl (6R)-2-[[(1R,2R,4S)-bicyclo[2.2.1]heptane-2-carbonyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 11895303
6-[(3-methoxycarbonyl-4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[b]thiophen-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 5171423
(6S)-2-[[(1R,2R,4R)-bicyclo[2.2.1]heptane-2-carbonyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 98127787

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(1S,2S,4R)-bicyclo[2.2.1]heptane-2-carbonyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
The IUPAC name of methyl 2-[[(1S,2S,4R)-bicyclo[2.2.1]heptane-2-carbonyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate (CID 737655) is methyl 2-[[(1S,2S,4R)-bicyclo[2.2.1]heptane-2-carbonyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[[(1S,2S,4R)-bicyclo[2.2.1]heptane-2-carbonyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
The canonical SMILES for methyl 2-[[(1S,2S,4R)-bicyclo[2.2.1]heptane-2-carbonyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate is COC(=O)c1c(NC(=O)[C@H]2C[C@@H]3CC[C@H]2C3)sc2c1CCC2.
What is the InChIKey of methyl 2-[[(1S,2S,4R)-bicyclo[2.2.1]heptane-2-carbonyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
The InChIKey is UYDGUDMMEGWQTI-SCVCMEIPSA-N. The full InChI is InChI=1S/C17H21NO3S/c1-21-17(20)14-11-3-2-4-13(11)22-16(14)18-15(19)12-8-9-5-6-10(12)7-9/h9-10,12H,2-8H2,1H3,(H,18,19)/t9-,10+,12+/m1/s1.
What are the key properties of methyl 2-[[(1S,2S,4R)-bicyclo[2.2.1]heptane-2-carbonyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
methyl 2-[[(1S,2S,4R)-bicyclo[2.2.1]heptane-2-carbonyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate has a molecular weight of 319.43 g/mol, XLogP of 3.40, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(1S,2S,4R)-bicyclo[2.2.1]heptane-2-carbonyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate is sourced from PubChem (CID 737655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).