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

C20H11Cl2N5O2S3 — CID 122178126

IUPAC5-chloro-N-[2-chloro-5-(4-pyridin-4-ylthieno[2,3-d]pyrimidin-6-yl)-3-pyridinyl]thiophene-2-sulfonamide
SMILESO=S(=O)(Nc1cc(-c2cc3c(-c4ccncc4)ncnc3s2)cnc1Cl)c1ccc(Cl)s1
InChIInChI=1S/C20H11Cl2N5O2S3/c21-16-1-2-17(31-16)32(28,29)27-14-7-12(9-24-19(14)22)15-8-13-18(11-3-5-23-6-4-11)25-10-26-20(13)30-15/h1-10,27H
InChIKeyMGPZMIFXUOWABF-UHFFFAOYSA-N
MW520.45 g/mol
LogP5.98
Rot. Bonds5

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

5-chloro-N-[2-chloro-5-(4-pyridin-4-ylthieno[2,3-d]pyrimidin-6-yl)-3-pyridinyl]thiophene-2-sulfonamide (PubChem CID 122178126) has the molecular formula C20H11Cl2N5O2S3 and a molecular weight of 520.45 g/mol. Its IUPAC name is 5-chloro-N-[2-chloro-5-(4-pyridin-4-ylthieno[2,3-d]pyrimidin-6-yl)-3-pyridinyl]thiophene-2-sulfonamide.

Molecular Properties

Compound Name5-chloro-N-[2-chloro-5-(4-pyridin-4-ylthieno[2,3-d]pyrimidin-6-yl)-3-pyridinyl]thiophene-2-sulfonamide
PubChem CID122178126
Molecular FormulaC20H11Cl2N5O2S3
Molecular Weight520.45 g/mol
Exact Mass518.95
IUPAC Name5-chloro-N-[2-chloro-5-(4-pyridin-4-ylthieno[2,3-d]pyrimidin-6-yl)-3-pyridinyl]thiophene-2-sulfonamide
SMILESO=S(=O)(Nc1cc(-c2cc3c(-c4ccncc4)ncnc3s2)cnc1Cl)c1ccc(Cl)s1
InChIInChI=1S/C20H11Cl2N5O2S3/c21-16-1-2-17(31-16)32(28,29)27-14-7-12(9-24-19(14)22)15-8-13-18(11-3-5-23-6-4-11)25-10-26-20(13)30-15/h1-10,27H
InChIKeyMGPZMIFXUOWABF-UHFFFAOYSA-N
XLogP5.98
TPSA97.73 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.45
LogP ≤ 55.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[2-chloro-5-(4-pyridin-4-ylthieno[2,3-d]pyrimidin-6-yl)-3-pyridinyl]thiophene-2-sulfonamide?
The IUPAC name of 5-chloro-N-[2-chloro-5-(4-pyridin-4-ylthieno[2,3-d]pyrimidin-6-yl)-3-pyridinyl]thiophene-2-sulfonamide (CID 122178126) is 5-chloro-N-[2-chloro-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-chloro-5-(4-pyridin-4-ylthieno[2,3-d]pyrimidin-6-yl)-3-pyridinyl]thiophene-2-sulfonamide?
The canonical SMILES for 5-chloro-N-[2-chloro-5-(4-pyridin-4-ylthieno[2,3-d]pyrimidin-6-yl)-3-pyridinyl]thiophene-2-sulfonamide is O=S(=O)(Nc1cc(-c2cc3c(-c4ccncc4)ncnc3s2)cnc1Cl)c1ccc(Cl)s1.
What is the InChIKey of 5-chloro-N-[2-chloro-5-(4-pyridin-4-ylthieno[2,3-d]pyrimidin-6-yl)-3-pyridinyl]thiophene-2-sulfonamide?
The InChIKey is MGPZMIFXUOWABF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H11Cl2N5O2S3/c21-16-1-2-17(31-16)32(28,29)27-14-7-12(9-24-19(14)22)15-8-13-18(11-3-5-23-6-4-11)25-10-26-20(13)30-15/h1-10,27H.
What are the key properties of 5-chloro-N-[2-chloro-5-(4-pyridin-4-ylthieno[2,3-d]pyrimidin-6-yl)-3-pyridinyl]thiophene-2-sulfonamide?
5-chloro-N-[2-chloro-5-(4-pyridin-4-ylthieno[2,3-d]pyrimidin-6-yl)-3-pyridinyl]thiophene-2-sulfonamide has a molecular weight of 520.45 g/mol, XLogP of 5.98, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[2-chloro-5-(4-pyridin-4-ylthieno[2,3-d]pyrimidin-6-yl)-3-pyridinyl]thiophene-2-sulfonamide is sourced from PubChem (CID 122178126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).