(Z)-3-amino-1-[5-(3-chlorophenyl)-1,2-dihydrotetrazolo[1,5-a]quinazolin-7-yl]-2-[ethenyl(methyl)amino]-1-[4-[(3-methylsulfanylpropylamino)methyl]phenyl]prop-2-en-1-ol

C31H35ClN8OS — CID 89383134

IUPAC(Z)-3-amino-1-[5-(3-chlorophenyl)-1,2-dihydrotetrazolo[1,5-a]quinazolin-7-yl]-2-[ethenyl(methyl)amino]-1-[4-[(3-methylsulfanylpropylamino)methyl]phenyl]prop-2-en-1-ol
SMILESC=CN(C)/C(=C\N)C(O)(c1ccc(CNCCCSC)cc1)c1ccc2c(c1)C(c1cccc(Cl)c1)=NC1=NNNN12
InChIInChI=1S/C31H35ClN8OS/c1-4-39(2)28(19-33)31(41,23-11-9-21(10-12-23)20-34-15-6-16-42-3)24-13-14-27-26(18-24)29(22-7-5-8-25(32)17-22)35-30-36-37-38-40(27)30/h4-5,7-14,17-19,34,37-38,41H,1,6,15-16,20,33H2,2-3H3/b28-19-
InChIKeyDCMASPMQNOTFFM-USHMODERSA-N
MW603.20 g/mol
LogP4.25
Rot. Bonds12

About (Z)-3-amino-1-[5-(3-chlorophenyl)-1,2-dihydrotetrazolo[1,5-a]quinazolin-7-yl]-2-[ethenyl(methyl)amino]-1-[4-[(3-methylsulfanylpropylamino)methyl]phenyl]prop-2-en-1-ol

(Z)-3-amino-1-[5-(3-chlorophenyl)-1,2-dihydrotetrazolo[1,5-a]quinazolin-7-yl]-2-[ethenyl(methyl)amino]-1-[4-[(3-methylsulfanylpropylamino)methyl]phenyl]prop-2-en-1-ol (PubChem CID 89383134) has the molecular formula C31H35ClN8OS and a molecular weight of 603.20 g/mol. Its IUPAC name is (Z)-3-amino-1-[5-(3-chlorophenyl)-1,2-dihydrotetrazolo[1,5-a]quinazolin-7-yl]-2-[ethenyl(methyl)amino]-1-[4-[(3-methylsulfanylpropylamino)methyl]phenyl]prop-2-en-1-ol.

Molecular Properties

Compound Name(Z)-3-amino-1-[5-(3-chlorophenyl)-1,2-dihydrotetrazolo[1,5-a]quinazolin-7-yl]-2-[ethenyl(methyl)amino]-1-[4-[(3-methylsulfanylpropylamino)methyl]phenyl]prop-2-en-1-ol
PubChem CID89383134
Molecular FormulaC31H35ClN8OS
Molecular Weight603.20 g/mol
Exact Mass602.23
IUPAC Name(Z)-3-amino-1-[5-(3-chlorophenyl)-1,2-dihydrotetrazolo[1,5-a]quinazolin-7-yl]-2-[ethenyl(methyl)amino]-1-[4-[(3-methylsulfanylpropylamino)methyl]phenyl]prop-2-en-1-ol
SMILESC=CN(C)/C(=C\N)C(O)(c1ccc(CNCCCSC)cc1)c1ccc2c(c1)C(c1cccc(Cl)c1)=NC1=NNNN12
InChIInChI=1S/C31H35ClN8OS/c1-4-39(2)28(19-33)31(41,23-11-9-21(10-12-23)20-34-15-6-16-42-3)24-13-14-27-26(18-24)29(22-7-5-8-25(32)17-22)35-30-36-37-38-40(27)30/h4-5,7-14,17-19,34,37-38,41H,1,6,15-16,20,33H2,2-3H3/b28-19-
InChIKeyDCMASPMQNOTFFM-USHMODERSA-N
XLogP4.25
TPSA113.54 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500603.20
LogP ≤ 54.25
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-3-amino-1-[5-(3-chlorophenyl)-1,2-dihydrotetrazolo[1,5-a]quinazolin-7-yl]-2-[ethenyl(methyl)amino]-1-[4-[(3-methylsulfanylpropylamino)methyl]phenyl]prop-2-en-1-ol?
The IUPAC name of (Z)-3-amino-1-[5-(3-chlorophenyl)-1,2-dihydrotetrazolo[1,5-a]quinazolin-7-yl]-2-[ethenyl(methyl)amino]-1-[4-[(3-methylsulfanylpropylamino)methyl]phenyl]prop-2-en-1-ol (CID 89383134) is (Z)-3-amino-1-[5-(3-chlorophenyl)-1,2-dihydrotetrazolo[1,5-a]quinazolin-7-yl]-2-[ethenyl(methyl)amino]-1-[4-[(3-methylsulfanylpropylamino)methyl]phenyl]prop-2-en-1-ol.
What is the SMILES notation for (Z)-3-amino-1-[5-(3-chlorophenyl)-1,2-dihydrotetrazolo[1,5-a]quinazolin-7-yl]-2-[ethenyl(methyl)amino]-1-[4-[(3-methylsulfanylpropylamino)methyl]phenyl]prop-2-en-1-ol?
The canonical SMILES for (Z)-3-amino-1-[5-(3-chlorophenyl)-1,2-dihydrotetrazolo[1,5-a]quinazolin-7-yl]-2-[ethenyl(methyl)amino]-1-[4-[(3-methylsulfanylpropylamino)methyl]phenyl]prop-2-en-1-ol is C=CN(C)/C(=C\N)C(O)(c1ccc(CNCCCSC)cc1)c1ccc2c(c1)C(c1cccc(Cl)c1)=NC1=NNNN12.
What is the InChIKey of (Z)-3-amino-1-[5-(3-chlorophenyl)-1,2-dihydrotetrazolo[1,5-a]quinazolin-7-yl]-2-[ethenyl(methyl)amino]-1-[4-[(3-methylsulfanylpropylamino)methyl]phenyl]prop-2-en-1-ol?
The InChIKey is DCMASPMQNOTFFM-USHMODERSA-N. The full InChI is InChI=1S/C31H35ClN8OS/c1-4-39(2)28(19-33)31(41,23-11-9-21(10-12-23)20-34-15-6-16-42-3)24-13-14-27-26(18-24)29(22-7-5-8-25(32)17-22)35-30-36-37-38-40(27)30/h4-5,7-14,17-19,34,37-38,41H,1,6,15-16,20,33H2,2-3H3/b28-19-.
What are the key properties of (Z)-3-amino-1-[5-(3-chlorophenyl)-1,2-dihydrotetrazolo[1,5-a]quinazolin-7-yl]-2-[ethenyl(methyl)amino]-1-[4-[(3-methylsulfanylpropylamino)methyl]phenyl]prop-2-en-1-ol?
(Z)-3-amino-1-[5-(3-chlorophenyl)-1,2-dihydrotetrazolo[1,5-a]quinazolin-7-yl]-2-[ethenyl(methyl)amino]-1-[4-[(3-methylsulfanylpropylamino)methyl]phenyl]prop-2-en-1-ol has a molecular weight of 603.20 g/mol, XLogP of 4.25, 12 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-amino-1-[5-(3-chlorophenyl)-1,2-dihydrotetrazolo[1,5-a]quinazolin-7-yl]-2-[ethenyl(methyl)amino]-1-[4-[(3-methylsulfanylpropylamino)methyl]phenyl]prop-2-en-1-ol is sourced from PubChem (CID 89383134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).