(5-methoxycarbonylfuran-2-yl)methyl 1-(5-chlorothiophen-2-yl)sulfonylpyrrolidine-2-carboxylate

C16H16ClNO7S2 — CID 43043763

IUPAC(5-methoxycarbonylfuran-2-yl)methyl 1-(5-chlorothiophen-2-yl)sulfonylpyrrolidine-2-carboxylate
SMILESCOC(=O)c1ccc(COC(=O)C2CCCN2S(=O)(=O)c2ccc(Cl)s2)o1
InChIInChI=1S/C16H16ClNO7S2/c1-23-16(20)12-5-4-10(25-12)9-24-15(19)11-3-2-8-18(11)27(21,22)14-7-6-13(17)26-14/h4-7,11H,2-3,8-9H2,1H3
InChIKeyZQTZAKSKCKXIBG-UHFFFAOYSA-N
MW433.89 g/mol
LogP2.68
Rot. Bonds6

About (5-methoxycarbonylfuran-2-yl)methyl 1-(5-chlorothiophen-2-yl)sulfonylpyrrolidine-2-carboxylate

(5-methoxycarbonylfuran-2-yl)methyl 1-(5-chlorothiophen-2-yl)sulfonylpyrrolidine-2-carboxylate (PubChem CID 43043763) has the molecular formula C16H16ClNO7S2 and a molecular weight of 433.89 g/mol. Its IUPAC name is (5-methoxycarbonylfuran-2-yl)methyl 1-(5-chlorothiophen-2-yl)sulfonylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Name(5-methoxycarbonylfuran-2-yl)methyl 1-(5-chlorothiophen-2-yl)sulfonylpyrrolidine-2-carboxylate
PubChem CID43043763
Molecular FormulaC16H16ClNO7S2
Molecular Weight433.89 g/mol
Exact Mass433.01
IUPAC Name(5-methoxycarbonylfuran-2-yl)methyl 1-(5-chlorothiophen-2-yl)sulfonylpyrrolidine-2-carboxylate
SMILESCOC(=O)c1ccc(COC(=O)C2CCCN2S(=O)(=O)c2ccc(Cl)s2)o1
InChIInChI=1S/C16H16ClNO7S2/c1-23-16(20)12-5-4-10(25-12)9-24-15(19)11-3-2-8-18(11)27(21,22)14-7-6-13(17)26-14/h4-7,11H,2-3,8-9H2,1H3
InChIKeyZQTZAKSKCKXIBG-UHFFFAOYSA-N
XLogP2.68
TPSA103.12 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.89
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

benzyl 1-(5-chlorothiophen-2-yl)sulfonylpyrrolidine-2-carboxylate
CID 3866320
cyanomethyl 1-(5-chlorothiophen-2-yl)sulfonylpyrrolidine-2-carboxylate
CID 42938484
(2S)-1-(5-chlorothiophen-2-yl)sulfonyl-N-[(4-hydroxyphenyl)methyl]pyrrolidine-2-carboxamide
CID 118467207
1-(5-chlorothiophen-2-yl)sulfonyl-N-[2-(4-methoxyphenyl)ethyl]pyrrolidine-2-carboxamide
CID 24663628
(2S)-1-(5-chlorothiophen-2-yl)sulfonylpyrrolidine-2-carboxylate
CID 7063076
1-(5-chlorothiophen-2-yl)sulfonyl-N-(3-methoxypropyl)pyrrolidine-2-carboxamide
CID 24663293
methyl 4-carbamoyl-5-[[1-(5-chlorothiophen-2-yl)sulfonylpyrrolidine-2-carbonyl]amino]-3-methylthiophene-2-carboxylate
CID 44918780
(5-methoxycarbonylfuran-2-yl)methyl 1-(4-tert-butylphenyl)sulfonylpiperidine-4-carboxylate
CID 31226393
(2S)-N-[[4-[(4-chlorophenoxy)methyl]phenyl]methyl]-1-(5-chlorothiophen-2-yl)sulfonylpyrrolidine-2-carboxamide
CID 118413745
1-[1-(5-chlorothiophen-2-yl)sulfonylpyrrolidin-2-yl]-N-methylmethanamine
CID 115316543
(2S)-1-(5-chlorothiophen-2-yl)sulfonyl-N-(3,4-dimethoxyphenyl)pyrrolidine-2-carboxamide
CID 51648877
(2S)-N-[[4-[(2-chlorophenoxy)methyl]phenyl]methyl]-1-(5-chlorothiophen-2-yl)sulfonylpyrrolidine-2-carboxamide
CID 118413784

Frequently Asked Questions

What is the IUPAC name of (5-methoxycarbonylfuran-2-yl)methyl 1-(5-chlorothiophen-2-yl)sulfonylpyrrolidine-2-carboxylate?
The IUPAC name of (5-methoxycarbonylfuran-2-yl)methyl 1-(5-chlorothiophen-2-yl)sulfonylpyrrolidine-2-carboxylate (CID 43043763) is (5-methoxycarbonylfuran-2-yl)methyl 1-(5-chlorothiophen-2-yl)sulfonylpyrrolidine-2-carboxylate.
What is the SMILES notation for (5-methoxycarbonylfuran-2-yl)methyl 1-(5-chlorothiophen-2-yl)sulfonylpyrrolidine-2-carboxylate?
The canonical SMILES for (5-methoxycarbonylfuran-2-yl)methyl 1-(5-chlorothiophen-2-yl)sulfonylpyrrolidine-2-carboxylate is COC(=O)c1ccc(COC(=O)C2CCCN2S(=O)(=O)c2ccc(Cl)s2)o1.
What is the InChIKey of (5-methoxycarbonylfuran-2-yl)methyl 1-(5-chlorothiophen-2-yl)sulfonylpyrrolidine-2-carboxylate?
The InChIKey is ZQTZAKSKCKXIBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClNO7S2/c1-23-16(20)12-5-4-10(25-12)9-24-15(19)11-3-2-8-18(11)27(21,22)14-7-6-13(17)26-14/h4-7,11H,2-3,8-9H2,1H3.
What are the key properties of (5-methoxycarbonylfuran-2-yl)methyl 1-(5-chlorothiophen-2-yl)sulfonylpyrrolidine-2-carboxylate?
(5-methoxycarbonylfuran-2-yl)methyl 1-(5-chlorothiophen-2-yl)sulfonylpyrrolidine-2-carboxylate has a molecular weight of 433.89 g/mol, XLogP of 2.68, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methoxycarbonylfuran-2-yl)methyl 1-(5-chlorothiophen-2-yl)sulfonylpyrrolidine-2-carboxylate is sourced from PubChem (CID 43043763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).