[(1R,3S)-3-[[5-[4-[(1R)-7-chloro-1,2,3,4-tetrahydroisoquinolin-1-yl]-5-methylthiophene-2-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate

C25H28ClN5O4S2 — CID 138747333

IUPAC[(1R,3S)-3-[[5-[4-[(1R)-7-chloro-1,2,3,4-tetrahydroisoquinolin-1-yl]-5-methylthiophene-2-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate
SMILESCc1sc(C(=O)c2cncnc2N[C@H]2CC[C@@H](COS(N)(=O)=O)C2)cc1[C@@H]1NCCc2ccc(Cl)cc21
InChIInChI=1S/C25H28ClN5O4S2/c1-14-19(23-20-9-17(26)4-3-16(20)6-7-29-23)10-22(36-14)24(32)21-11-28-13-30-25(21)31-18-5-2-15(8-18)12-35-37(27,33)34/h3-4,9-11,13,15,18,23,29H,2,5-8,12H2,1H3,(H2,27,33,34)(H,28,30,31)/t15-,18+,23+/m1/s1
InChIKeyWAJDFMAGYBSNTB-TWWFPWMWSA-N
MW562.12 g/mol
LogP3.77
Rot. Bonds8

About [(1R,3S)-3-[[5-[4-[(1R)-7-chloro-1,2,3,4-tetrahydroisoquinolin-1-yl]-5-methylthiophene-2-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate

[(1R,3S)-3-[[5-[4-[(1R)-7-chloro-1,2,3,4-tetrahydroisoquinolin-1-yl]-5-methylthiophene-2-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate (PubChem CID 138747333) has the molecular formula C25H28ClN5O4S2 and a molecular weight of 562.12 g/mol. Its IUPAC name is [(1R,3S)-3-[[5-[4-[(1R)-7-chloro-1,2,3,4-tetrahydroisoquinolin-1-yl]-5-methylthiophene-2-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate.

Molecular Properties

Compound Name[(1R,3S)-3-[[5-[4-[(1R)-7-chloro-1,2,3,4-tetrahydroisoquinolin-1-yl]-5-methylthiophene-2-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate
PubChem CID138747333
Molecular FormulaC25H28ClN5O4S2
Molecular Weight562.12 g/mol
Exact Mass561.13
IUPAC Name[(1R,3S)-3-[[5-[4-[(1R)-7-chloro-1,2,3,4-tetrahydroisoquinolin-1-yl]-5-methylthiophene-2-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate
SMILESCc1sc(C(=O)c2cncnc2N[C@H]2CC[C@@H](COS(N)(=O)=O)C2)cc1[C@@H]1NCCc2ccc(Cl)cc21
InChIInChI=1S/C25H28ClN5O4S2/c1-14-19(23-20-9-17(26)4-3-16(20)6-7-29-23)10-22(36-14)24(32)21-11-28-13-30-25(21)31-18-5-2-15(8-18)12-35-37(27,33)34/h3-4,9-11,13,15,18,23,29H,2,5-8,12H2,1H3,(H2,27,33,34)(H,28,30,31)/t15-,18+,23+/m1/s1
InChIKeyWAJDFMAGYBSNTB-TWWFPWMWSA-N
XLogP3.77
TPSA136.30 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.12
LogP ≤ 53.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze [(1R,3S)-3-[[5-[4-[(1R)-7-chloro-1,2,3,4-tetrahydroisoquinolin-1-yl]-5-methylthiophene-2-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,3S)-3-[[5-[4-[(1R)-7-chloro-1,2,3,4-tetrahydroisoquinolin-1-yl]-5-methylthiophene-2-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate?
The IUPAC name of [(1R,3S)-3-[[5-[4-[(1R)-7-chloro-1,2,3,4-tetrahydroisoquinolin-1-yl]-5-methylthiophene-2-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate (CID 138747333) is [(1R,3S)-3-[[5-[4-[(1R)-7-chloro-1,2,3,4-tetrahydroisoquinolin-1-yl]-5-methylthiophene-2-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate.
What is the SMILES notation for [(1R,3S)-3-[[5-[4-[(1R)-7-chloro-1,2,3,4-tetrahydroisoquinolin-1-yl]-5-methylthiophene-2-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate?
The canonical SMILES for [(1R,3S)-3-[[5-[4-[(1R)-7-chloro-1,2,3,4-tetrahydroisoquinolin-1-yl]-5-methylthiophene-2-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate is Cc1sc(C(=O)c2cncnc2N[C@H]2CC[C@@H](COS(N)(=O)=O)C2)cc1[C@@H]1NCCc2ccc(Cl)cc21.
What is the InChIKey of [(1R,3S)-3-[[5-[4-[(1R)-7-chloro-1,2,3,4-tetrahydroisoquinolin-1-yl]-5-methylthiophene-2-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate?
The InChIKey is WAJDFMAGYBSNTB-TWWFPWMWSA-N. The full InChI is InChI=1S/C25H28ClN5O4S2/c1-14-19(23-20-9-17(26)4-3-16(20)6-7-29-23)10-22(36-14)24(32)21-11-28-13-30-25(21)31-18-5-2-15(8-18)12-35-37(27,33)34/h3-4,9-11,13,15,18,23,29H,2,5-8,12H2,1H3,(H2,27,33,34)(H,28,30,31)/t15-,18+,23+/m1/s1.
What are the key properties of [(1R,3S)-3-[[5-[4-[(1R)-7-chloro-1,2,3,4-tetrahydroisoquinolin-1-yl]-5-methylthiophene-2-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate?
[(1R,3S)-3-[[5-[4-[(1R)-7-chloro-1,2,3,4-tetrahydroisoquinolin-1-yl]-5-methylthiophene-2-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate has a molecular weight of 562.12 g/mol, XLogP of 3.77, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3S)-3-[[5-[4-[(1R)-7-chloro-1,2,3,4-tetrahydroisoquinolin-1-yl]-5-methylthiophene-2-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate is sourced from PubChem (CID 138747333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).