N-[(R)-(6-amino-3-chloro-2-pyridinyl)-[7-[4-(2-hydroxypropan-2-yl)-2-pyridinyl]-1-benzothiophen-2-yl]methyl]cyclopropanesulfonamide

C25H25ClN4O3S2 — CID 72548601

IUPACN-[(R)-(6-amino-3-chloro-2-pyridinyl)-[7-[4-(2-hydroxypropan-2-yl)-2-pyridinyl]-1-benzothiophen-2-yl]methyl]cyclopropanesulfonamide
SMILESCC(C)(O)c1ccnc(-c2cccc3cc([C@H](NS(=O)(=O)C4CC4)c4nc(N)ccc4Cl)sc23)c1
InChIInChI=1S/C25H25ClN4O3S2/c1-25(2,31)15-10-11-28-19(13-15)17-5-3-4-14-12-20(34-24(14)17)23(30-35(32,33)16-6-7-16)22-18(26)8-9-21(27)29-22/h3-5,8-13,16,23,30-31H,6-7H2,1-2H3,(H2,27,29)/t23-/m0/s1
InChIKeyHVYUHSHGTJVIRH-QHCPKHFHSA-N
MW529.09 g/mol
LogP4.99
Rot. Bonds7

About N-[(R)-(6-amino-3-chloro-2-pyridinyl)-[7-[4-(2-hydroxypropan-2-yl)-2-pyridinyl]-1-benzothiophen-2-yl]methyl]cyclopropanesulfonamide

N-[(R)-(6-amino-3-chloro-2-pyridinyl)-[7-[4-(2-hydroxypropan-2-yl)-2-pyridinyl]-1-benzothiophen-2-yl]methyl]cyclopropanesulfonamide (PubChem CID 72548601) has the molecular formula C25H25ClN4O3S2 and a molecular weight of 529.09 g/mol. Its IUPAC name is N-[(R)-(6-amino-3-chloro-2-pyridinyl)-[7-[4-(2-hydroxypropan-2-yl)-2-pyridinyl]-1-benzothiophen-2-yl]methyl]cyclopropanesulfonamide.

Molecular Properties

Compound NameN-[(R)-(6-amino-3-chloro-2-pyridinyl)-[7-[4-(2-hydroxypropan-2-yl)-2-pyridinyl]-1-benzothiophen-2-yl]methyl]cyclopropanesulfonamide
PubChem CID72548601
Molecular FormulaC25H25ClN4O3S2
Molecular Weight529.09 g/mol
Exact Mass528.11
IUPAC NameN-[(R)-(6-amino-3-chloro-2-pyridinyl)-[7-[4-(2-hydroxypropan-2-yl)-2-pyridinyl]-1-benzothiophen-2-yl]methyl]cyclopropanesulfonamide
SMILESCC(C)(O)c1ccnc(-c2cccc3cc([C@H](NS(=O)(=O)C4CC4)c4nc(N)ccc4Cl)sc23)c1
InChIInChI=1S/C25H25ClN4O3S2/c1-25(2,31)15-10-11-28-19(13-15)17-5-3-4-14-12-20(34-24(14)17)23(30-35(32,33)16-6-7-16)22-18(26)8-9-21(27)29-22/h3-5,8-13,16,23,30-31H,6-7H2,1-2H3,(H2,27,29)/t23-/m0/s1
InChIKeyHVYUHSHGTJVIRH-QHCPKHFHSA-N
XLogP4.99
TPSA118.20 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.09
LogP ≤ 54.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(R)-(6-amino-3-chloro-2-pyridinyl)-[7-[4-(2-hydroxypropan-2-yl)-2-pyridinyl]-1-benzothiophen-2-yl]methyl]cyclopropanesulfonamide?
The IUPAC name of N-[(R)-(6-amino-3-chloro-2-pyridinyl)-[7-[4-(2-hydroxypropan-2-yl)-2-pyridinyl]-1-benzothiophen-2-yl]methyl]cyclopropanesulfonamide (CID 72548601) is N-[(R)-(6-amino-3-chloro-2-pyridinyl)-[7-[4-(2-hydroxypropan-2-yl)-2-pyridinyl]-1-benzothiophen-2-yl]methyl]cyclopropanesulfonamide.
What is the SMILES notation for N-[(R)-(6-amino-3-chloro-2-pyridinyl)-[7-[4-(2-hydroxypropan-2-yl)-2-pyridinyl]-1-benzothiophen-2-yl]methyl]cyclopropanesulfonamide?
The canonical SMILES for N-[(R)-(6-amino-3-chloro-2-pyridinyl)-[7-[4-(2-hydroxypropan-2-yl)-2-pyridinyl]-1-benzothiophen-2-yl]methyl]cyclopropanesulfonamide is CC(C)(O)c1ccnc(-c2cccc3cc([C@H](NS(=O)(=O)C4CC4)c4nc(N)ccc4Cl)sc23)c1.
What is the InChIKey of N-[(R)-(6-amino-3-chloro-2-pyridinyl)-[7-[4-(2-hydroxypropan-2-yl)-2-pyridinyl]-1-benzothiophen-2-yl]methyl]cyclopropanesulfonamide?
The InChIKey is HVYUHSHGTJVIRH-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H25ClN4O3S2/c1-25(2,31)15-10-11-28-19(13-15)17-5-3-4-14-12-20(34-24(14)17)23(30-35(32,33)16-6-7-16)22-18(26)8-9-21(27)29-22/h3-5,8-13,16,23,30-31H,6-7H2,1-2H3,(H2,27,29)/t23-/m0/s1.
What are the key properties of N-[(R)-(6-amino-3-chloro-2-pyridinyl)-[7-[4-(2-hydroxypropan-2-yl)-2-pyridinyl]-1-benzothiophen-2-yl]methyl]cyclopropanesulfonamide?
N-[(R)-(6-amino-3-chloro-2-pyridinyl)-[7-[4-(2-hydroxypropan-2-yl)-2-pyridinyl]-1-benzothiophen-2-yl]methyl]cyclopropanesulfonamide has a molecular weight of 529.09 g/mol, XLogP of 4.99, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(R)-(6-amino-3-chloro-2-pyridinyl)-[7-[4-(2-hydroxypropan-2-yl)-2-pyridinyl]-1-benzothiophen-2-yl]methyl]cyclopropanesulfonamide is sourced from PubChem (CID 72548601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).