(1S,2R,3S,4S)-3-[(3-carbamoyl-4,5-dimethylthiophen-2-yl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid

C16H20N2O4S — CID 124580865

IUPAC(1S,2R,3S,4S)-3-[(3-carbamoyl-4,5-dimethylthiophen-2-yl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCc1sc(NC(=O)[C@H]2[C@H]3CC[C@@H](C3)[C@H]2C(=O)O)c(C(N)=O)c1C
InChIInChI=1S/C16H20N2O4S/c1-6-7(2)23-15(10(6)13(17)19)18-14(20)11-8-3-4-9(5-8)12(11)16(21)22/h8-9,11-12H,3-5H2,1-2H3,(H2,17,19)(H,18,20)(H,21,22)/t8-,9-,11-,12+/m0/s1
InChIKeyBYBWDJBPMCUDAT-FSZOTQKASA-N
MW336.41 g/mol
LogP2.15
Rot. Bonds4

About (1S,2R,3S,4S)-3-[(3-carbamoyl-4,5-dimethylthiophen-2-yl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid

(1S,2R,3S,4S)-3-[(3-carbamoyl-4,5-dimethylthiophen-2-yl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 124580865) has the molecular formula C16H20N2O4S and a molecular weight of 336.41 g/mol. Its IUPAC name is (1S,2R,3S,4S)-3-[(3-carbamoyl-4,5-dimethylthiophen-2-yl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name(1S,2R,3S,4S)-3-[(3-carbamoyl-4,5-dimethylthiophen-2-yl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID124580865
Molecular FormulaC16H20N2O4S
Molecular Weight336.41 g/mol
Exact Mass336.11
IUPAC Name(1S,2R,3S,4S)-3-[(3-carbamoyl-4,5-dimethylthiophen-2-yl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCc1sc(NC(=O)[C@H]2[C@H]3CC[C@@H](C3)[C@H]2C(=O)O)c(C(N)=O)c1C
InChIInChI=1S/C16H20N2O4S/c1-6-7(2)23-15(10(6)13(17)19)18-14(20)11-8-3-4-9(5-8)12(11)16(21)22/h8-9,11-12H,3-5H2,1-2H3,(H2,17,19)(H,18,20)(H,21,22)/t8-,9-,11-,12+/m0/s1
InChIKeyBYBWDJBPMCUDAT-FSZOTQKASA-N
XLogP2.15
TPSA109.49 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.41
LogP ≤ 52.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (1S,2R,3S,4S)-3-[(3-carbamoyl-4,5-dimethylthiophen-2-yl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid with MolForge

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Related Compounds

3-[[3-carbamoyl-5-methyl-4-(4-propan-2-ylphenyl)thiophen-2-yl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 4657018
(1S,2S,3S,4S)-3-[(3-carbamoyl-4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[b]thiophen-2-yl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 98286457
2-amino-4,5-dimethylthiophene-3-carboxamide;3-[(3-carbamoyl-4,5-dimethylthiophen-2-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 17368541
3-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)carbamoyl]bicyclo[2.2.2]octane-2-carboxylic acid
CID 17378780
(1S,2R,3S,4S)-3-[(4-ethyl-5-methyl-3-propan-2-yloxycarbonylthiophen-2-yl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 51019270
(1S,2R,3R,4S)-3-[[4-(4-chlorophenyl)-3-ethoxycarbonyl-5-methylthiophen-2-yl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 124580952
(2S,3R)-3-[(3-ethoxycarbonyl-4-ethyl-5-methylthiophen-2-yl)carbamoyl]bicyclo[2.2.2]octane-2-carboxylic acid
CID 27521789
(1S,2S,3R,4R)-3-[(3-ethoxycarbonyl-5,6,7,8,9,10-hexahydro-4H-cyclonona[b]thiophen-2-yl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 27527140
(1S,2R,3R,4S)-3-[[(6R)-6-tert-butyl-3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 124724752
(2R,3R)-3-[[(6R)-3-carbamoyl-6-propyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]bicyclo[2.2.2]octane-2-carboxylic acid
CID 124723384
2-(cyclohexylcarbamoylamino)-4,5-dimethylthiophene-3-carboxamide
CID 874492
(1R,2S,3S,4S)-3-[(3-ethoxycarbonyl-4,5-dimethylthiophen-2-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 988888

Frequently Asked Questions

What is the IUPAC name of (1S,2R,3S,4S)-3-[(3-carbamoyl-4,5-dimethylthiophen-2-yl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of (1S,2R,3S,4S)-3-[(3-carbamoyl-4,5-dimethylthiophen-2-yl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid (CID 124580865) is (1S,2R,3S,4S)-3-[(3-carbamoyl-4,5-dimethylthiophen-2-yl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for (1S,2R,3S,4S)-3-[(3-carbamoyl-4,5-dimethylthiophen-2-yl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for (1S,2R,3S,4S)-3-[(3-carbamoyl-4,5-dimethylthiophen-2-yl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid is Cc1sc(NC(=O)[C@H]2[C@H]3CC[C@@H](C3)[C@H]2C(=O)O)c(C(N)=O)c1C.
What is the InChIKey of (1S,2R,3S,4S)-3-[(3-carbamoyl-4,5-dimethylthiophen-2-yl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is BYBWDJBPMCUDAT-FSZOTQKASA-N. The full InChI is InChI=1S/C16H20N2O4S/c1-6-7(2)23-15(10(6)13(17)19)18-14(20)11-8-3-4-9(5-8)12(11)16(21)22/h8-9,11-12H,3-5H2,1-2H3,(H2,17,19)(H,18,20)(H,21,22)/t8-,9-,11-,12+/m0/s1.
What are the key properties of (1S,2R,3S,4S)-3-[(3-carbamoyl-4,5-dimethylthiophen-2-yl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid?
(1S,2R,3S,4S)-3-[(3-carbamoyl-4,5-dimethylthiophen-2-yl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 336.41 g/mol, XLogP of 2.15, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3S,4S)-3-[(3-carbamoyl-4,5-dimethylthiophen-2-yl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 124580865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).