[(1S)-6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]-(3-morpholin-4-ylsulfonylphenyl)methanone

C26H28N2O6S2 — CID 98294989

IUPAC[(1S)-6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]-(3-morpholin-4-ylsulfonylphenyl)methanone
SMILESCOc1cc2c(cc1OC)[C@@H](c1cccs1)N(C(=O)c1cccc(S(=O)(=O)N3CCOCC3)c1)CC2
InChIInChI=1S/C26H28N2O6S2/c1-32-22-16-18-8-9-28(25(24-7-4-14-35-24)21(18)17-23(22)33-2)26(29)19-5-3-6-20(15-19)36(30,31)27-10-12-34-13-11-27/h3-7,14-17,25H,8-13H2,1-2H3/t25-/m0/s1
InChIKeyYXQIKQCUNZSVIP-VWLOTQADSA-N
MW528.65 g/mol
LogP3.57
Rot. Bonds6

About [(1S)-6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]-(3-morpholin-4-ylsulfonylphenyl)methanone

[(1S)-6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]-(3-morpholin-4-ylsulfonylphenyl)methanone (PubChem CID 98294989) has the molecular formula C26H28N2O6S2 and a molecular weight of 528.65 g/mol. Its IUPAC name is [(1S)-6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]-(3-morpholin-4-ylsulfonylphenyl)methanone.

Molecular Properties

Compound Name[(1S)-6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]-(3-morpholin-4-ylsulfonylphenyl)methanone
PubChem CID98294989
Molecular FormulaC26H28N2O6S2
Molecular Weight528.65 g/mol
Exact Mass528.14
IUPAC Name[(1S)-6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]-(3-morpholin-4-ylsulfonylphenyl)methanone
SMILESCOc1cc2c(cc1OC)[C@@H](c1cccs1)N(C(=O)c1cccc(S(=O)(=O)N3CCOCC3)c1)CC2
InChIInChI=1S/C26H28N2O6S2/c1-32-22-16-18-8-9-28(25(24-7-4-14-35-24)21(18)17-23(22)33-2)26(29)19-5-3-6-20(15-19)36(30,31)27-10-12-34-13-11-27/h3-7,14-17,25H,8-13H2,1-2H3/t25-/m0/s1
InChIKeyYXQIKQCUNZSVIP-VWLOTQADSA-N
XLogP3.57
TPSA85.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.65
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(3-morpholin-4-ylsulfonylphenyl)-[(4R)-4-thiophen-2-yl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methanone
CID 41079148
(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-pyridin-4-ylmethanone
CID 3250273
[4-(difluoromethylsulfonyl)phenyl]-(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 55331780
(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methanone
CID 55383098
[(1S)-6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]-(4-fluorophenyl)methanone
CID 7428196
[(1S)-6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]-pyridin-3-ylmethanone
CID 2348550
(3-morpholin-4-ylsulfonylphenyl)-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]methanone
CID 8916314
2H-benzotriazol-5-yl-[(1R)-6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 41082696
[(1R)-6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]-(1-oxidopyridin-1-ium-4-yl)methanone
CID 94332679
[(1S)-6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]-[3-(1,2,4-triazol-1-yl)phenyl]methanone
CID 96999887
(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-(2-fluoro-4-pyridinyl)methanone
CID 47084339
[(1S)-6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]-(4-ethoxyphenyl)methanone
CID 2348606

Frequently Asked Questions

What is the IUPAC name of [(1S)-6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]-(3-morpholin-4-ylsulfonylphenyl)methanone?
The IUPAC name of [(1S)-6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]-(3-morpholin-4-ylsulfonylphenyl)methanone (CID 98294989) is [(1S)-6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]-(3-morpholin-4-ylsulfonylphenyl)methanone.
What is the SMILES notation for [(1S)-6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]-(3-morpholin-4-ylsulfonylphenyl)methanone?
The canonical SMILES for [(1S)-6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]-(3-morpholin-4-ylsulfonylphenyl)methanone is COc1cc2c(cc1OC)[C@@H](c1cccs1)N(C(=O)c1cccc(S(=O)(=O)N3CCOCC3)c1)CC2.
What is the InChIKey of [(1S)-6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]-(3-morpholin-4-ylsulfonylphenyl)methanone?
The InChIKey is YXQIKQCUNZSVIP-VWLOTQADSA-N. The full InChI is InChI=1S/C26H28N2O6S2/c1-32-22-16-18-8-9-28(25(24-7-4-14-35-24)21(18)17-23(22)33-2)26(29)19-5-3-6-20(15-19)36(30,31)27-10-12-34-13-11-27/h3-7,14-17,25H,8-13H2,1-2H3/t25-/m0/s1.
What are the key properties of [(1S)-6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]-(3-morpholin-4-ylsulfonylphenyl)methanone?
[(1S)-6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]-(3-morpholin-4-ylsulfonylphenyl)methanone has a molecular weight of 528.65 g/mol, XLogP of 3.57, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]-(3-morpholin-4-ylsulfonylphenyl)methanone is sourced from PubChem (CID 98294989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).