1-[3-[4-[(3Z,5Z)-6-amino-2-methylidenehexa-3,5-dienoxy]-3-chloroanilino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-2-(diethylaminomethyl)prop-2-en-1-one

C30H35ClN6O2S — CID 88987091

IUPAC1-[3-[4-[(3Z,5Z)-6-amino-2-methylidenehexa-3,5-dienoxy]-3-chloroanilino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-2-(diethylaminomethyl)prop-2-en-1-one
SMILESC=C(/C=C\C=C/N)COc1ccc(Nc2ncnc3sc4c(c23)CCN(C(=O)C(=C)CN(CC)CC)C4)cc1Cl
InChIInChI=1S/C30H35ClN6O2S/c1-5-36(6-2)16-21(4)30(38)37-14-12-23-26(17-37)40-29-27(23)28(33-19-34-29)35-22-10-11-25(24(31)15-22)39-18-20(3)9-7-8-13-32/h7-11,13,15,19H,3-6,12,14,16-18,32H2,1-2H3,(H,33,34,35)/b9-7-,13-8-
InChIKeyYGPKMLUGDUESGD-XFSHKZRWSA-N
MW579.17 g/mol
LogP5.83
Rot. Bonds12

About 1-[3-[4-[(3Z,5Z)-6-amino-2-methylidenehexa-3,5-dienoxy]-3-chloroanilino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-2-(diethylaminomethyl)prop-2-en-1-one

1-[3-[4-[(3Z,5Z)-6-amino-2-methylidenehexa-3,5-dienoxy]-3-chloroanilino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-2-(diethylaminomethyl)prop-2-en-1-one (PubChem CID 88987091) has the molecular formula C30H35ClN6O2S and a molecular weight of 579.17 g/mol. Its IUPAC name is 1-[3-[4-[(3Z,5Z)-6-amino-2-methylidenehexa-3,5-dienoxy]-3-chloroanilino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-2-(diethylaminomethyl)prop-2-en-1-one.

Molecular Properties

Compound Name1-[3-[4-[(3Z,5Z)-6-amino-2-methylidenehexa-3,5-dienoxy]-3-chloroanilino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-2-(diethylaminomethyl)prop-2-en-1-one
PubChem CID88987091
Molecular FormulaC30H35ClN6O2S
Molecular Weight579.17 g/mol
Exact Mass578.22
IUPAC Name1-[3-[4-[(3Z,5Z)-6-amino-2-methylidenehexa-3,5-dienoxy]-3-chloroanilino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-2-(diethylaminomethyl)prop-2-en-1-one
SMILESC=C(/C=C\C=C/N)COc1ccc(Nc2ncnc3sc4c(c23)CCN(C(=O)C(=C)CN(CC)CC)C4)cc1Cl
InChIInChI=1S/C30H35ClN6O2S/c1-5-36(6-2)16-21(4)30(38)37-14-12-23-26(17-37)40-29-27(23)28(33-19-34-29)35-22-10-11-25(24(31)15-22)39-18-20(3)9-7-8-13-32/h7-11,13,15,19H,3-6,12,14,16-18,32H2,1-2H3,(H,33,34,35)/b9-7-,13-8-
InChIKeyYGPKMLUGDUESGD-XFSHKZRWSA-N
XLogP5.83
TPSA96.61 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.17
LogP ≤ 55.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 1-[3-[4-[(3Z,5Z)-6-amino-2-methylidenehexa-3,5-dienoxy]-3-chloroanilino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-2-(diethylaminomethyl)prop-2-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-[(3Z,5Z)-6-amino-2-methylidenehexa-3,5-dienoxy]-3-chloroanilino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-2-(diethylaminomethyl)prop-2-en-1-one?
The IUPAC name of 1-[3-[4-[(3Z,5Z)-6-amino-2-methylidenehexa-3,5-dienoxy]-3-chloroanilino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-2-(diethylaminomethyl)prop-2-en-1-one (CID 88987091) is 1-[3-[4-[(3Z,5Z)-6-amino-2-methylidenehexa-3,5-dienoxy]-3-chloroanilino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-2-(diethylaminomethyl)prop-2-en-1-one.
What is the SMILES notation for 1-[3-[4-[(3Z,5Z)-6-amino-2-methylidenehexa-3,5-dienoxy]-3-chloroanilino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-2-(diethylaminomethyl)prop-2-en-1-one?
The canonical SMILES for 1-[3-[4-[(3Z,5Z)-6-amino-2-methylidenehexa-3,5-dienoxy]-3-chloroanilino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-2-(diethylaminomethyl)prop-2-en-1-one is C=C(/C=C\C=C/N)COc1ccc(Nc2ncnc3sc4c(c23)CCN(C(=O)C(=C)CN(CC)CC)C4)cc1Cl.
What is the InChIKey of 1-[3-[4-[(3Z,5Z)-6-amino-2-methylidenehexa-3,5-dienoxy]-3-chloroanilino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-2-(diethylaminomethyl)prop-2-en-1-one?
The InChIKey is YGPKMLUGDUESGD-XFSHKZRWSA-N. The full InChI is InChI=1S/C30H35ClN6O2S/c1-5-36(6-2)16-21(4)30(38)37-14-12-23-26(17-37)40-29-27(23)28(33-19-34-29)35-22-10-11-25(24(31)15-22)39-18-20(3)9-7-8-13-32/h7-11,13,15,19H,3-6,12,14,16-18,32H2,1-2H3,(H,33,34,35)/b9-7-,13-8-.
What are the key properties of 1-[3-[4-[(3Z,5Z)-6-amino-2-methylidenehexa-3,5-dienoxy]-3-chloroanilino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-2-(diethylaminomethyl)prop-2-en-1-one?
1-[3-[4-[(3Z,5Z)-6-amino-2-methylidenehexa-3,5-dienoxy]-3-chloroanilino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-2-(diethylaminomethyl)prop-2-en-1-one has a molecular weight of 579.17 g/mol, XLogP of 5.83, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-[(3Z,5Z)-6-amino-2-methylidenehexa-3,5-dienoxy]-3-chloroanilino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-2-(diethylaminomethyl)prop-2-en-1-one is sourced from PubChem (CID 88987091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).