methyl 5-[[(1R,2R,4S)-bicyclo[2.2.1]heptane-2-carbonyl]amino]-4-carbamoyl-3-methylthiophene-2-carboxylate

C16H20N2O4S — CID 11895576

IUPACmethyl 5-[[(1R,2R,4S)-bicyclo[2.2.1]heptane-2-carbonyl]amino]-4-carbamoyl-3-methylthiophene-2-carboxylate
SMILESCOC(=O)c1sc(NC(=O)[C@@H]2C[C@H]3CC[C@@H]2C3)c(C(N)=O)c1C
InChIInChI=1S/C16H20N2O4S/c1-7-11(13(17)19)15(23-12(7)16(21)22-2)18-14(20)10-6-8-3-4-9(10)5-8/h8-10H,3-6H2,1-2H3,(H2,17,19)(H,18,20)/t8-,9+,10+/m0/s1
InChIKeyKUNHUIBUUBEJFT-IVZWLZJFSA-N
MW336.41 g/mol
LogP2.32
Rot. Bonds4

About methyl 5-[[(1R,2R,4S)-bicyclo[2.2.1]heptane-2-carbonyl]amino]-4-carbamoyl-3-methylthiophene-2-carboxylate

methyl 5-[[(1R,2R,4S)-bicyclo[2.2.1]heptane-2-carbonyl]amino]-4-carbamoyl-3-methylthiophene-2-carboxylate (PubChem CID 11895576) has the molecular formula C16H20N2O4S and a molecular weight of 336.41 g/mol. Its IUPAC name is methyl 5-[[(1R,2R,4S)-bicyclo[2.2.1]heptane-2-carbonyl]amino]-4-carbamoyl-3-methylthiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[(1R,2R,4S)-bicyclo[2.2.1]heptane-2-carbonyl]amino]-4-carbamoyl-3-methylthiophene-2-carboxylate
PubChem CID11895576
Molecular FormulaC16H20N2O4S
Molecular Weight336.41 g/mol
Exact Mass336.11
IUPAC Namemethyl 5-[[(1R,2R,4S)-bicyclo[2.2.1]heptane-2-carbonyl]amino]-4-carbamoyl-3-methylthiophene-2-carboxylate
SMILESCOC(=O)c1sc(NC(=O)[C@@H]2C[C@H]3CC[C@@H]2C3)c(C(N)=O)c1C
InChIInChI=1S/C16H20N2O4S/c1-7-11(13(17)19)15(23-12(7)16(21)22-2)18-14(20)10-6-8-3-4-9(10)5-8/h8-10H,3-6H2,1-2H3,(H2,17,19)(H,18,20)/t8-,9+,10+/m0/s1
InChIKeyKUNHUIBUUBEJFT-IVZWLZJFSA-N
XLogP2.32
TPSA98.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.41
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl 5-[[(1R,2R,4S)-bicyclo[2.2.1]heptane-2-carbonyl]amino]-4-carbamoyl-3-methylthiophene-2-carboxylate with MolForge

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Related Compounds

ethyl 2-(bicyclo[2.2.1]heptane-2-carbonylamino)-5-carbamoyl-4-methylthiophene-3-carboxylate
CID 2931549
diethyl 5-[[(1R,2S,4R)-bicyclo[2.2.1]heptane-2-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 6974791
ethyl 2-(bicyclo[2.2.1]heptane-2-carbonylamino)-4,5-dimethylthiophene-3-carboxylate
CID 3481646
2-[[(1R,2S,4R)-bicyclo[2.2.1]heptane-2-carbonyl]amino]-4-ethyl-5-methylthiophene-3-carboxamide
CID 98289105
methyl 2-[[(1R,2S,4S)-bicyclo[2.2.1]heptane-2-carbonyl]amino]-4-ethyl-5-methylthiophene-3-carboxylate
CID 11895568
methyl 2-[[(1S,2S,4R)-bicyclo[2.2.1]heptane-2-carbonyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 737655
(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
2-[(3-carbamoyl-4-methyl-5-propan-2-yloxycarbonylthiophen-2-yl)carbamoyl]cyclohexane-1-carboxylic acid
CID 11838132
trans-(1S,2S)-2-[(3-carbamoyl-4-methyl-5-propan-2-yloxycarbonylthiophen-2-yl)carbamoyl]cyclohexane-1-carboxylic acid
CID 7026968
ethyl 2-[[(1R,2S,4R)-bicyclo[2.2.1]heptane-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 98288024
(1R,2S,4S)-N-(3-cyano-4,5-dimethylthiophen-2-yl)bicyclo[2.2.1]heptane-2-carboxamide
CID 40558772
propyl 2-(bicyclo[2.2.1]heptane-2-carbonylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 3665970

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[(1R,2R,4S)-bicyclo[2.2.1]heptane-2-carbonyl]amino]-4-carbamoyl-3-methylthiophene-2-carboxylate?
The IUPAC name of methyl 5-[[(1R,2R,4S)-bicyclo[2.2.1]heptane-2-carbonyl]amino]-4-carbamoyl-3-methylthiophene-2-carboxylate (CID 11895576) is methyl 5-[[(1R,2R,4S)-bicyclo[2.2.1]heptane-2-carbonyl]amino]-4-carbamoyl-3-methylthiophene-2-carboxylate.
What is the SMILES notation for methyl 5-[[(1R,2R,4S)-bicyclo[2.2.1]heptane-2-carbonyl]amino]-4-carbamoyl-3-methylthiophene-2-carboxylate?
The canonical SMILES for methyl 5-[[(1R,2R,4S)-bicyclo[2.2.1]heptane-2-carbonyl]amino]-4-carbamoyl-3-methylthiophene-2-carboxylate is COC(=O)c1sc(NC(=O)[C@@H]2C[C@H]3CC[C@@H]2C3)c(C(N)=O)c1C.
What is the InChIKey of methyl 5-[[(1R,2R,4S)-bicyclo[2.2.1]heptane-2-carbonyl]amino]-4-carbamoyl-3-methylthiophene-2-carboxylate?
The InChIKey is KUNHUIBUUBEJFT-IVZWLZJFSA-N. The full InChI is InChI=1S/C16H20N2O4S/c1-7-11(13(17)19)15(23-12(7)16(21)22-2)18-14(20)10-6-8-3-4-9(10)5-8/h8-10H,3-6H2,1-2H3,(H2,17,19)(H,18,20)/t8-,9+,10+/m0/s1.
What are the key properties of methyl 5-[[(1R,2R,4S)-bicyclo[2.2.1]heptane-2-carbonyl]amino]-4-carbamoyl-3-methylthiophene-2-carboxylate?
methyl 5-[[(1R,2R,4S)-bicyclo[2.2.1]heptane-2-carbonyl]amino]-4-carbamoyl-3-methylthiophene-2-carboxylate has a molecular weight of 336.41 g/mol, XLogP of 2.32, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[(1R,2R,4S)-bicyclo[2.2.1]heptane-2-carbonyl]amino]-4-carbamoyl-3-methylthiophene-2-carboxylate is sourced from PubChem (CID 11895576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).