[2-amino-3-cyano-4-(3-phenylmethoxyphenyl)-4H-chromen-7-yl] 3-chloro-1-benzothiophene-2-carboxylate

C32H21ClN2O4S — CID 19129636

IUPAC[2-amino-3-cyano-4-(3-phenylmethoxyphenyl)-4H-chromen-7-yl] 3-chloro-1-benzothiophene-2-carboxylate
SMILESN#CC1=C(N)Oc2cc(OC(=O)c3sc4ccccc4c3Cl)ccc2C1c1cccc(OCc2ccccc2)c1
InChIInChI=1S/C32H21ClN2O4S/c33-29-24-11-4-5-12-27(24)40-30(29)32(36)38-22-13-14-23-26(16-22)39-31(35)25(17-34)28(23)20-9-6-10-21(15-20)37-18-19-7-2-1-3-8-19/h1-16,28H,18,35H2
InChIKeyGUBQSPBUAOHATK-UHFFFAOYSA-N
MW565.05 g/mol
LogP7.57
Rot. Bonds6

About [2-amino-3-cyano-4-(3-phenylmethoxyphenyl)-4H-chromen-7-yl] 3-chloro-1-benzothiophene-2-carboxylate

[2-amino-3-cyano-4-(3-phenylmethoxyphenyl)-4H-chromen-7-yl] 3-chloro-1-benzothiophene-2-carboxylate (PubChem CID 19129636) has the molecular formula C32H21ClN2O4S and a molecular weight of 565.05 g/mol. Its IUPAC name is [2-amino-3-cyano-4-(3-phenylmethoxyphenyl)-4H-chromen-7-yl] 3-chloro-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Name[2-amino-3-cyano-4-(3-phenylmethoxyphenyl)-4H-chromen-7-yl] 3-chloro-1-benzothiophene-2-carboxylate
PubChem CID19129636
Molecular FormulaC32H21ClN2O4S
Molecular Weight565.05 g/mol
Exact Mass564.09
IUPAC Name[2-amino-3-cyano-4-(3-phenylmethoxyphenyl)-4H-chromen-7-yl] 3-chloro-1-benzothiophene-2-carboxylate
SMILESN#CC1=C(N)Oc2cc(OC(=O)c3sc4ccccc4c3Cl)ccc2C1c1cccc(OCc2ccccc2)c1
InChIInChI=1S/C32H21ClN2O4S/c33-29-24-11-4-5-12-27(24)40-30(29)32(36)38-22-13-14-23-26(16-22)39-31(35)25(17-34)28(23)20-9-6-10-21(15-20)37-18-19-7-2-1-3-8-19/h1-16,28H,18,35H2
InChIKeyGUBQSPBUAOHATK-UHFFFAOYSA-N
XLogP7.57
TPSA94.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.05
LogP ≤ 57.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[2-amino-3-cyano-4-[3-[(2,4-dichlorophenyl)methoxy]phenyl]-4H-chromen-7-yl] 3-chloro-1-benzothiophene-2-carboxylate
CID 19129780
[2-amino-3-cyano-4-(3-fluorophenyl)-4H-chromen-7-yl] 3-chloro-1-benzothiophene-2-carboxylate
CID 19128844
[2-amino-4-[3-[(2-chlorophenyl)methoxy]phenyl]-3-cyano-4H-chromen-7-yl] 3,6-dichloro-1-benzothiophene-2-carboxylate
CID 19129686
[2-amino-3-cyano-4-[4-[(2-fluorophenyl)methoxy]phenyl]-4H-chromen-7-yl] 3-chloro-1-benzothiophene-2-carboxylate
CID 19129564
[2-amino-4-(4-butoxyphenyl)-3-cyano-4H-chromen-7-yl] 3-chloro-1-benzothiophene-2-carboxylate
CID 19128100
[2-amino-3-cyano-4-(4-ethoxy-3-methoxyphenyl)-4H-chromen-7-yl] 3-chloro-1-benzothiophene-2-carboxylate
CID 19128604
[2-amino-3-cyano-4-[4-[(4-methylphenyl)methoxy]phenyl]-4H-chromen-7-yl] 3-chloro-6-methyl-1-benzothiophene-2-carboxylate
CID 19129493
[2-amino-4-(4-butoxy-3-ethoxyphenyl)-3-cyano-4H-chromen-7-yl] 3-chloro-1-benzothiophene-2-carboxylate
CID 19129132
[2-amino-3-cyano-4-(2-fluorophenyl)-4H-chromen-7-yl] 3-chloro-1-benzothiophene-2-carboxylate
CID 19128268
[2-amino-3-cyano-4-(3-methoxyphenyl)-4H-chromen-7-yl] 3-chloro-6-methyl-1-benzothiophene-2-carboxylate
CID 19128005
[2-amino-3-cyano-4-(3-pentoxyphenyl)-4H-chromen-7-yl] 3-chloro-6-methyl-1-benzothiophene-2-carboxylate
CID 19129325
[2-amino-4-[3-[(4-chlorophenyl)methoxy]phenyl]-3-cyano-4H-chromen-7-yl] 3-chlorobenzoate
CID 19126679

Frequently Asked Questions

What is the IUPAC name of [2-amino-3-cyano-4-(3-phenylmethoxyphenyl)-4H-chromen-7-yl] 3-chloro-1-benzothiophene-2-carboxylate?
The IUPAC name of [2-amino-3-cyano-4-(3-phenylmethoxyphenyl)-4H-chromen-7-yl] 3-chloro-1-benzothiophene-2-carboxylate (CID 19129636) is [2-amino-3-cyano-4-(3-phenylmethoxyphenyl)-4H-chromen-7-yl] 3-chloro-1-benzothiophene-2-carboxylate.
What is the SMILES notation for [2-amino-3-cyano-4-(3-phenylmethoxyphenyl)-4H-chromen-7-yl] 3-chloro-1-benzothiophene-2-carboxylate?
The canonical SMILES for [2-amino-3-cyano-4-(3-phenylmethoxyphenyl)-4H-chromen-7-yl] 3-chloro-1-benzothiophene-2-carboxylate is N#CC1=C(N)Oc2cc(OC(=O)c3sc4ccccc4c3Cl)ccc2C1c1cccc(OCc2ccccc2)c1.
What is the InChIKey of [2-amino-3-cyano-4-(3-phenylmethoxyphenyl)-4H-chromen-7-yl] 3-chloro-1-benzothiophene-2-carboxylate?
The InChIKey is GUBQSPBUAOHATK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H21ClN2O4S/c33-29-24-11-4-5-12-27(24)40-30(29)32(36)38-22-13-14-23-26(16-22)39-31(35)25(17-34)28(23)20-9-6-10-21(15-20)37-18-19-7-2-1-3-8-19/h1-16,28H,18,35H2.
What are the key properties of [2-amino-3-cyano-4-(3-phenylmethoxyphenyl)-4H-chromen-7-yl] 3-chloro-1-benzothiophene-2-carboxylate?
[2-amino-3-cyano-4-(3-phenylmethoxyphenyl)-4H-chromen-7-yl] 3-chloro-1-benzothiophene-2-carboxylate has a molecular weight of 565.05 g/mol, XLogP of 7.57, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-amino-3-cyano-4-(3-phenylmethoxyphenyl)-4H-chromen-7-yl] 3-chloro-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 19129636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).