(3R,4S)-3-(5-chlorothiophen-2-yl)sulfonyl-4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)thiolane 1,1-dioxide

C19H22ClNO6S3 — CID 21006680

IUPAC(3R,4S)-3-(5-chlorothiophen-2-yl)sulfonyl-4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)thiolane 1,1-dioxide
SMILESCOc1cc2c(cc1OC)CN([C@H]1CS(=O)(=O)C[C@@H]1S(=O)(=O)c1ccc(Cl)s1)CC2
InChIInChI=1S/C19H22ClNO6S3/c1-26-15-7-12-5-6-21(9-13(12)8-16(15)27-2)14-10-29(22,23)11-17(14)30(24,25)19-4-3-18(20)28-19/h3-4,7-8,14,17H,5-6,9-11H2,1-2H3/t14-,17-/m0/s1
InChIKeyVEWQIGKQDQDEAW-YOEHRIQHSA-N
MW492.04 g/mol
LogP2.42
Rot. Bonds5

About (3R,4S)-3-(5-chlorothiophen-2-yl)sulfonyl-4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)thiolane 1,1-dioxide

(3R,4S)-3-(5-chlorothiophen-2-yl)sulfonyl-4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)thiolane 1,1-dioxide (PubChem CID 21006680) has the molecular formula C19H22ClNO6S3 and a molecular weight of 492.04 g/mol. Its IUPAC name is (3R,4S)-3-(5-chlorothiophen-2-yl)sulfonyl-4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)thiolane 1,1-dioxide.

Molecular Properties

Compound Name(3R,4S)-3-(5-chlorothiophen-2-yl)sulfonyl-4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)thiolane 1,1-dioxide
PubChem CID21006680
Molecular FormulaC19H22ClNO6S3
Molecular Weight492.04 g/mol
Exact Mass491.03
IUPAC Name(3R,4S)-3-(5-chlorothiophen-2-yl)sulfonyl-4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)thiolane 1,1-dioxide
SMILESCOc1cc2c(cc1OC)CN([C@H]1CS(=O)(=O)C[C@@H]1S(=O)(=O)c1ccc(Cl)s1)CC2
InChIInChI=1S/C19H22ClNO6S3/c1-26-15-7-12-5-6-21(9-13(12)8-16(15)27-2)14-10-29(22,23)11-17(14)30(24,25)19-4-3-18(20)28-19/h3-4,7-8,14,17H,5-6,9-11H2,1-2H3/t14-,17-/m0/s1
InChIKeyVEWQIGKQDQDEAW-YOEHRIQHSA-N
XLogP2.42
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.04
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

(3S,4R)-3-(4-chlorophenyl)sulfonyl-4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)thiolane 1,1-dioxide
CID 125382234
(3R,4S)-3-(5-chlorothiophen-2-yl)sulfonyl-4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)thiolane 1,1-dioxide
CID 21006660
(1R)-2-(5-chlorothiophen-2-yl)sulfonyl-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinoline
CID 2529792
(3S,4R)-4-(5-chlorothiophen-2-yl)sulfonyl-N-[2-(4-methoxyphenoxy)ethyl]-1,1-dioxothiolan-3-amine
CID 21006677
(3S,4R)-3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4-(2-methoxy-4,5-dimethylphenyl)sulfonylthiolane 1,1-dioxide
CID 39775691
(3R,4S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(4-ethoxyphenyl)sulfonylthiolane 1,1-dioxide
CID 124655721
(3R,4S)-3-(3,4-dimethoxyphenyl)sulfonyl-4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)thiolane 1,1-dioxide
CID 21006776
(3R,4S)-3-(4-methoxy-2,5-dimethylphenyl)sulfonyl-4-(4-phenylpiperazin-1-yl)thiolane 1,1-dioxide
CID 39775554
(3S,4R)-3-[4-(3-chlorophenyl)piperazin-1-yl]-4-(4-methoxy-3-methylphenyl)sulfonylthiolane 1,1-dioxide
CID 39775359
(3S,4R)-3-pyrrolidin-1-yl-4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)thiolane 1,1-dioxide
CID 39774774
2-[(5-chlorothiophen-2-yl)methylsulfanyl]-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 38409874
(3R,4S)-3-(2-fluoro-5-methylphenyl)sulfonyl-4-[4-(2-methoxyphenyl)piperazin-1-yl]thiolane 1,1-dioxide
CID 39774996

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-3-(5-chlorothiophen-2-yl)sulfonyl-4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)thiolane 1,1-dioxide?
The IUPAC name of (3R,4S)-3-(5-chlorothiophen-2-yl)sulfonyl-4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)thiolane 1,1-dioxide (CID 21006680) is (3R,4S)-3-(5-chlorothiophen-2-yl)sulfonyl-4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)thiolane 1,1-dioxide.
What is the SMILES notation for (3R,4S)-3-(5-chlorothiophen-2-yl)sulfonyl-4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)thiolane 1,1-dioxide?
The canonical SMILES for (3R,4S)-3-(5-chlorothiophen-2-yl)sulfonyl-4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)thiolane 1,1-dioxide is COc1cc2c(cc1OC)CN([C@H]1CS(=O)(=O)C[C@@H]1S(=O)(=O)c1ccc(Cl)s1)CC2.
What is the InChIKey of (3R,4S)-3-(5-chlorothiophen-2-yl)sulfonyl-4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)thiolane 1,1-dioxide?
The InChIKey is VEWQIGKQDQDEAW-YOEHRIQHSA-N. The full InChI is InChI=1S/C19H22ClNO6S3/c1-26-15-7-12-5-6-21(9-13(12)8-16(15)27-2)14-10-29(22,23)11-17(14)30(24,25)19-4-3-18(20)28-19/h3-4,7-8,14,17H,5-6,9-11H2,1-2H3/t14-,17-/m0/s1.
What are the key properties of (3R,4S)-3-(5-chlorothiophen-2-yl)sulfonyl-4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)thiolane 1,1-dioxide?
(3R,4S)-3-(5-chlorothiophen-2-yl)sulfonyl-4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)thiolane 1,1-dioxide has a molecular weight of 492.04 g/mol, XLogP of 2.42, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-3-(5-chlorothiophen-2-yl)sulfonyl-4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)thiolane 1,1-dioxide is sourced from PubChem (CID 21006680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).