methyl 2-[(5-chloro-2-pyrrolidin-1-ylpyrimidine-4-carbonyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate

C20H23ClN4O3S — CID 55777454

IUPACmethyl 2-[(5-chloro-2-pyrrolidin-1-ylpyrimidine-4-carbonyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)c2nc(N3CCCC3)ncc2Cl)sc2c1CCCCC2
InChIInChI=1S/C20H23ClN4O3S/c1-28-19(27)15-12-7-3-2-4-8-14(12)29-18(15)24-17(26)16-13(21)11-22-20(23-16)25-9-5-6-10-25/h11H,2-10H2,1H3,(H,24,26)
InChIKeyKQEUHTADNDCLQH-UHFFFAOYSA-N
MW434.95 g/mol
LogP4.10
Rot. Bonds4

About methyl 2-[(5-chloro-2-pyrrolidin-1-ylpyrimidine-4-carbonyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate

methyl 2-[(5-chloro-2-pyrrolidin-1-ylpyrimidine-4-carbonyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate (PubChem CID 55777454) has the molecular formula C20H23ClN4O3S and a molecular weight of 434.95 g/mol. Its IUPAC name is methyl 2-[(5-chloro-2-pyrrolidin-1-ylpyrimidine-4-carbonyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(5-chloro-2-pyrrolidin-1-ylpyrimidine-4-carbonyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
PubChem CID55777454
Molecular FormulaC20H23ClN4O3S
Molecular Weight434.95 g/mol
Exact Mass434.12
IUPAC Namemethyl 2-[(5-chloro-2-pyrrolidin-1-ylpyrimidine-4-carbonyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)c2nc(N3CCCC3)ncc2Cl)sc2c1CCCCC2
InChIInChI=1S/C20H23ClN4O3S/c1-28-19(27)15-12-7-3-2-4-8-14(12)29-18(15)24-17(26)16-13(21)11-22-20(23-16)25-9-5-6-10-25/h11H,2-10H2,1H3,(H,24,26)
InChIKeyKQEUHTADNDCLQH-UHFFFAOYSA-N
XLogP4.10
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.95
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 2-[(5-chloro-2-pyrrolidin-1-ylpyrimidine-4-carbonyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate with MolForge

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Related Compounds

methyl 2-[(6-chloropyridine-3-carbonyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 52598426
methyl 2-[[4-[(3-methoxycarbonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)carbamoyl]benzoyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 3374203
methyl 2-[(5-piperidin-1-ylsulfonylfuran-2-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 55632929
methyl 2-(pyridine-2-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19224257
methyl 2-[(4-methoxybenzoyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 2179603
5-[(3-methoxycarbonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)carbamoyl]-1-methylpyrazole-4-carboxylic acid
CID 19494178
methyl 2-[(5-chlorofuran-2-carbonyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 103601770
methyl 2-[(4,5-dimethyl-1,2-oxazole-3-carbonyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 17026544
methyl 2-[(4,6-dimethylpyridine-2-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19224390
5-chloro-N-cycloheptyl-2-pyrrolidin-1-ylpyrimidine-4-carboxamide
CID 51116278
methyl 2-[(3,4-dichlorophenyl)carbamoylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
CID 4223997
methyl 2-[[2-(azepan-1-yl)acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 17265547

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(5-chloro-2-pyrrolidin-1-ylpyrimidine-4-carbonyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate?
The IUPAC name of methyl 2-[(5-chloro-2-pyrrolidin-1-ylpyrimidine-4-carbonyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate (CID 55777454) is methyl 2-[(5-chloro-2-pyrrolidin-1-ylpyrimidine-4-carbonyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[(5-chloro-2-pyrrolidin-1-ylpyrimidine-4-carbonyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate?
The canonical SMILES for methyl 2-[(5-chloro-2-pyrrolidin-1-ylpyrimidine-4-carbonyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate is COC(=O)c1c(NC(=O)c2nc(N3CCCC3)ncc2Cl)sc2c1CCCCC2.
What is the InChIKey of methyl 2-[(5-chloro-2-pyrrolidin-1-ylpyrimidine-4-carbonyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate?
The InChIKey is KQEUHTADNDCLQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN4O3S/c1-28-19(27)15-12-7-3-2-4-8-14(12)29-18(15)24-17(26)16-13(21)11-22-20(23-16)25-9-5-6-10-25/h11H,2-10H2,1H3,(H,24,26).
What are the key properties of methyl 2-[(5-chloro-2-pyrrolidin-1-ylpyrimidine-4-carbonyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate?
methyl 2-[(5-chloro-2-pyrrolidin-1-ylpyrimidine-4-carbonyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate has a molecular weight of 434.95 g/mol, XLogP of 4.10, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(5-chloro-2-pyrrolidin-1-ylpyrimidine-4-carbonyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate is sourced from PubChem (CID 55777454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).