3-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-N-[2-(dimethylamino)ethyl]propanamide

C30H29ClFN5O2S — CID 59380440

About 3-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-N-[2-(dimethylamino)ethyl]propanamide

3-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-N-[2-(dimethylamino)ethyl]propanamide (PubChem CID 59380440) has the molecular formula C30H29ClFN5O2S and a molecular weight of 578.11 g/mol. Its IUPAC name is 3-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-N-[2-(dimethylamino)ethyl]propanamide.

Molecular Properties

• Compound Name: 3-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-N-[2-(dimethylamino)ethyl]propanamide
• PubChem CID: 59380440
• Molecular Formula: C30H29ClFN5O2S
• Molecular Weight: 578.11 g/mol
• Exact Mass: 577.17
• IUPAC Name: 3-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-N-[2-(dimethylamino)ethyl]propanamide
• SMILES: CN(C)CCNC(=O)CCc1ccc2c(c1)sc1ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c12
• InChI: InChI=1S/C30H29ClFN5O2S/c1-37(2)13-12-33-27(38)11-7-19-6-9-23-26(15-19)40-30-28(23)29(34-18-35-30)36-22-8-10-25(24(31)16-22)39-17-20-4-3-5-21(32)14-20/h3-6,8-10,14-16,18H,7,11-13,17H2,1-2H3,(H,33,38)(H,34,35,36)
• InChIKey: KZMPYCPYAYNNKB-UHFFFAOYSA-N
• XLogP: 6.57
• TPSA: 79.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.11
LogP ≤ 5	6.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-N-[2-(dimethylamino)ethyl]propanamide?

The IUPAC name of 3-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-N-[2-(dimethylamino)ethyl]propanamide (CID 59380440) is 3-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-N-[2-(dimethylamino)ethyl]propanamide.

What is the SMILES notation for 3-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-N-[2-(dimethylamino)ethyl]propanamide?

The canonical SMILES for 3-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-N-[2-(dimethylamino)ethyl]propanamide is CN(C)CCNC(=O)CCc1ccc2c(c1)sc1ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c12.

What is the InChIKey of 3-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-N-[2-(dimethylamino)ethyl]propanamide?

The InChIKey is KZMPYCPYAYNNKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29ClFN5O2S/c1-37(2)13-12-33-27(38)11-7-19-6-9-23-26(15-19)40-30-28(23)29(34-18-35-30)36-22-8-10-25(24(31)16-22)39-17-20-4-3-5-21(32)14-20/h3-6,8-10,14-16,18H,7,11-13,17H2,1-2H3,(H,33,38)(H,34,35,36).

What are the key properties of 3-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-N-[2-(dimethylamino)ethyl]propanamide?

3-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-N-[2-(dimethylamino)ethyl]propanamide has a molecular weight of 578.11 g/mol, XLogP of 6.57, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-N-[2-(dimethylamino)ethyl]propanamide is sourced from PubChem (CID 59380440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).