5-chloro-N-[2-methoxy-5-(4-pyridin-4-ylthieno[2,3-d]pyrimidin-6-yl)-3-pyridinyl]thiophene-2-sulfonamide

C21H14ClN5O3S3 — CID 122178122

IUPAC5-chloro-N-[2-methoxy-5-(4-pyridin-4-ylthieno[2,3-d]pyrimidin-6-yl)-3-pyridinyl]thiophene-2-sulfonamide
SMILESCOc1ncc(-c2cc3c(-c4ccncc4)ncnc3s2)cc1NS(=O)(=O)c1ccc(Cl)s1
InChIInChI=1S/C21H14ClN5O3S3/c1-30-20-15(27-33(28,29)18-3-2-17(22)32-18)8-13(10-24-20)16-9-14-19(12-4-6-23-7-5-12)25-11-26-21(14)31-16/h2-11,27H,1H3
InChIKeyPVRCMSRKSNSFMD-UHFFFAOYSA-N
MW516.03 g/mol
LogP5.34
Rot. Bonds6

About 5-chloro-N-[2-methoxy-5-(4-pyridin-4-ylthieno[2,3-d]pyrimidin-6-yl)-3-pyridinyl]thiophene-2-sulfonamide

5-chloro-N-[2-methoxy-5-(4-pyridin-4-ylthieno[2,3-d]pyrimidin-6-yl)-3-pyridinyl]thiophene-2-sulfonamide (PubChem CID 122178122) has the molecular formula C21H14ClN5O3S3 and a molecular weight of 516.03 g/mol. Its IUPAC name is 5-chloro-N-[2-methoxy-5-(4-pyridin-4-ylthieno[2,3-d]pyrimidin-6-yl)-3-pyridinyl]thiophene-2-sulfonamide.

Molecular Properties

Compound Name5-chloro-N-[2-methoxy-5-(4-pyridin-4-ylthieno[2,3-d]pyrimidin-6-yl)-3-pyridinyl]thiophene-2-sulfonamide
PubChem CID122178122
Molecular FormulaC21H14ClN5O3S3
Molecular Weight516.03 g/mol
Exact Mass514.99
IUPAC Name5-chloro-N-[2-methoxy-5-(4-pyridin-4-ylthieno[2,3-d]pyrimidin-6-yl)-3-pyridinyl]thiophene-2-sulfonamide
SMILESCOc1ncc(-c2cc3c(-c4ccncc4)ncnc3s2)cc1NS(=O)(=O)c1ccc(Cl)s1
InChIInChI=1S/C21H14ClN5O3S3/c1-30-20-15(27-33(28,29)18-3-2-17(22)32-18)8-13(10-24-20)16-9-14-19(12-4-6-23-7-5-12)25-11-26-21(14)31-16/h2-11,27H,1H3
InChIKeyPVRCMSRKSNSFMD-UHFFFAOYSA-N
XLogP5.34
TPSA106.96 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.03
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[2-methoxy-5-(4-pyridin-4-ylthieno[2,3-d]pyrimidin-6-yl)-3-pyridinyl]thiophene-2-sulfonamide?
The IUPAC name of 5-chloro-N-[2-methoxy-5-(4-pyridin-4-ylthieno[2,3-d]pyrimidin-6-yl)-3-pyridinyl]thiophene-2-sulfonamide (CID 122178122) is 5-chloro-N-[2-methoxy-5-(4-pyridin-4-ylthieno[2,3-d]pyrimidin-6-yl)-3-pyridinyl]thiophene-2-sulfonamide.
What is the SMILES notation for 5-chloro-N-[2-methoxy-5-(4-pyridin-4-ylthieno[2,3-d]pyrimidin-6-yl)-3-pyridinyl]thiophene-2-sulfonamide?
The canonical SMILES for 5-chloro-N-[2-methoxy-5-(4-pyridin-4-ylthieno[2,3-d]pyrimidin-6-yl)-3-pyridinyl]thiophene-2-sulfonamide is COc1ncc(-c2cc3c(-c4ccncc4)ncnc3s2)cc1NS(=O)(=O)c1ccc(Cl)s1.
What is the InChIKey of 5-chloro-N-[2-methoxy-5-(4-pyridin-4-ylthieno[2,3-d]pyrimidin-6-yl)-3-pyridinyl]thiophene-2-sulfonamide?
The InChIKey is PVRCMSRKSNSFMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14ClN5O3S3/c1-30-20-15(27-33(28,29)18-3-2-17(22)32-18)8-13(10-24-20)16-9-14-19(12-4-6-23-7-5-12)25-11-26-21(14)31-16/h2-11,27H,1H3.
What are the key properties of 5-chloro-N-[2-methoxy-5-(4-pyridin-4-ylthieno[2,3-d]pyrimidin-6-yl)-3-pyridinyl]thiophene-2-sulfonamide?
5-chloro-N-[2-methoxy-5-(4-pyridin-4-ylthieno[2,3-d]pyrimidin-6-yl)-3-pyridinyl]thiophene-2-sulfonamide has a molecular weight of 516.03 g/mol, XLogP of 5.34, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[2-methoxy-5-(4-pyridin-4-ylthieno[2,3-d]pyrimidin-6-yl)-3-pyridinyl]thiophene-2-sulfonamide is sourced from PubChem (CID 122178122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).