[3-chloro-N-[[5-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]-1,3-thiazol-2-yl]carbamoyl]anilino] methanesulfonate

C19H17ClN6O4S3 — CID 118511921

IUPAC[3-chloro-N-[[5-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]-1,3-thiazol-2-yl]carbamoyl]anilino] methanesulfonate
SMILESCS(=O)(=O)ON(C(=O)Nc1ncc(CCNc2ncnc3ccsc23)s1)c1cccc(Cl)c1
InChIInChI=1S/C19H17ClN6O4S3/c1-33(28,29)30-26(13-4-2-3-12(20)9-13)19(27)25-18-22-10-14(32-18)5-7-21-17-16-15(6-8-31-16)23-11-24-17/h2-4,6,8-11H,5,7H2,1H3,(H,21,23,24)(H,22,25,27)
InChIKeyXVMZGLBIXWVMOI-UHFFFAOYSA-N
MW525.04 g/mol
LogP4.39
Rot. Bonds8

About [3-chloro-N-[[5-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]-1,3-thiazol-2-yl]carbamoyl]anilino] methanesulfonate

[3-chloro-N-[[5-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]-1,3-thiazol-2-yl]carbamoyl]anilino] methanesulfonate (PubChem CID 118511921) has the molecular formula C19H17ClN6O4S3 and a molecular weight of 525.04 g/mol. Its IUPAC name is [3-chloro-N-[[5-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]-1,3-thiazol-2-yl]carbamoyl]anilino] methanesulfonate.

Molecular Properties

Compound Name[3-chloro-N-[[5-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]-1,3-thiazol-2-yl]carbamoyl]anilino] methanesulfonate
PubChem CID118511921
Molecular FormulaC19H17ClN6O4S3
Molecular Weight525.04 g/mol
Exact Mass524.02
IUPAC Name[3-chloro-N-[[5-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]-1,3-thiazol-2-yl]carbamoyl]anilino] methanesulfonate
SMILESCS(=O)(=O)ON(C(=O)Nc1ncc(CCNc2ncnc3ccsc23)s1)c1cccc(Cl)c1
InChIInChI=1S/C19H17ClN6O4S3/c1-33(28,29)30-26(13-4-2-3-12(20)9-13)19(27)25-18-22-10-14(32-18)5-7-21-17-16-15(6-8-31-16)23-11-24-17/h2-4,6,8-11H,5,7H2,1H3,(H,21,23,24)(H,22,25,27)
InChIKeyXVMZGLBIXWVMOI-UHFFFAOYSA-N
XLogP4.39
TPSA126.41 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.04
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-chloro-N-[[5-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]-1,3-thiazol-2-yl]carbamoyl]anilino] methanesulfonate?
The IUPAC name of [3-chloro-N-[[5-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]-1,3-thiazol-2-yl]carbamoyl]anilino] methanesulfonate (CID 118511921) is [3-chloro-N-[[5-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]-1,3-thiazol-2-yl]carbamoyl]anilino] methanesulfonate.
What is the SMILES notation for [3-chloro-N-[[5-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]-1,3-thiazol-2-yl]carbamoyl]anilino] methanesulfonate?
The canonical SMILES for [3-chloro-N-[[5-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]-1,3-thiazol-2-yl]carbamoyl]anilino] methanesulfonate is CS(=O)(=O)ON(C(=O)Nc1ncc(CCNc2ncnc3ccsc23)s1)c1cccc(Cl)c1.
What is the InChIKey of [3-chloro-N-[[5-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]-1,3-thiazol-2-yl]carbamoyl]anilino] methanesulfonate?
The InChIKey is XVMZGLBIXWVMOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN6O4S3/c1-33(28,29)30-26(13-4-2-3-12(20)9-13)19(27)25-18-22-10-14(32-18)5-7-21-17-16-15(6-8-31-16)23-11-24-17/h2-4,6,8-11H,5,7H2,1H3,(H,21,23,24)(H,22,25,27).
What are the key properties of [3-chloro-N-[[5-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]-1,3-thiazol-2-yl]carbamoyl]anilino] methanesulfonate?
[3-chloro-N-[[5-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]-1,3-thiazol-2-yl]carbamoyl]anilino] methanesulfonate has a molecular weight of 525.04 g/mol, XLogP of 4.39, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [3-chloro-N-[[5-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]-1,3-thiazol-2-yl]carbamoyl]anilino] methanesulfonate is sourced from PubChem (CID 118511921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).