2-[[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-8-methyl-5,6-dihydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-[(Z)-ethylideneamino]amino]acetic acid;ethane

C30H31ClFN5O3S — CID 143192582

About 2-[[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-8-methyl-5,6-dihydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-[(Z)-ethylideneamino]amino]acetic acid;ethane

2-[[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-8-methyl-5,6-dihydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-[(Z)-ethylideneamino]amino]acetic acid;ethane (PubChem CID 143192582) has the molecular formula C30H31ClFN5O3S and a molecular weight of 596.13 g/mol. Its IUPAC name is 2-[[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-8-methyl-5,6-dihydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-[(Z)-ethylideneamino]amino]acetic acid;ethane.

Molecular Properties

• Compound Name: 2-[[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-8-methyl-5,6-dihydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-[(Z)-ethylideneamino]amino]acetic acid;ethane
• PubChem CID: 143192582
• Molecular Formula: C30H31ClFN5O3S
• Molecular Weight: 596.13 g/mol
• Exact Mass: 595.18
• IUPAC Name: 2-[[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-8-methyl-5,6-dihydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-[(Z)-ethylideneamino]amino]acetic acid;ethane
• SMILES: C/C=N\N(CC(=O)O)C1=C(C)c2sc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2CC1.CC
• InChI: InChI=1S/C28H25ClFN5O3S.C2H6/c1-3-33-35(13-24(36)37)22-9-8-20-25-27(31-15-32-28(25)39-26(20)16(22)2)34-19-7-10-23(21(29)12-19)38-14-17-5-4-6-18(30)11-17;1-2/h3-7,10-12,15H,8-9,13-14H2,1-2H3,(H,36,37)(H,31,32,34);1-2H3/b33-3-
• InChIKey: CVAGWDQONYTOTK-HKBCFLPMSA-N
• XLogP: 7.90
• TPSA: 99.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.13
LogP ≤ 5	7.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-8-methyl-5,6-dihydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-[(Z)-ethylideneamino]amino]acetic acid;ethane?

The IUPAC name of 2-[[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-8-methyl-5,6-dihydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-[(Z)-ethylideneamino]amino]acetic acid;ethane (CID 143192582) is 2-[[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-8-methyl-5,6-dihydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-[(Z)-ethylideneamino]amino]acetic acid;ethane.

What is the SMILES notation for 2-[[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-8-methyl-5,6-dihydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-[(Z)-ethylideneamino]amino]acetic acid;ethane?

The canonical SMILES for 2-[[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-8-methyl-5,6-dihydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-[(Z)-ethylideneamino]amino]acetic acid;ethane is C/C=N\N(CC(=O)O)C1=C(C)c2sc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2CC1.CC.

What is the InChIKey of 2-[[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-8-methyl-5,6-dihydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-[(Z)-ethylideneamino]amino]acetic acid;ethane?

The InChIKey is CVAGWDQONYTOTK-HKBCFLPMSA-N. The full InChI is InChI=1S/C28H25ClFN5O3S.C2H6/c1-3-33-35(13-24(36)37)22-9-8-20-25-27(31-15-32-28(25)39-26(20)16(22)2)34-19-7-10-23(21(29)12-19)38-14-17-5-4-6-18(30)11-17;1-2/h3-7,10-12,15H,8-9,13-14H2,1-2H3,(H,36,37)(H,31,32,34);1-2H3/b33-3-;.

What are the key properties of 2-[[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-8-methyl-5,6-dihydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-[(Z)-ethylideneamino]amino]acetic acid;ethane?

2-[[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-8-methyl-5,6-dihydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-[(Z)-ethylideneamino]amino]acetic acid;ethane has a molecular weight of 596.13 g/mol, XLogP of 7.90, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-8-methyl-5,6-dihydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-[(Z)-ethylideneamino]amino]acetic acid;ethane is sourced from PubChem (CID 143192582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).