[2-amino-4-(4-butoxy-3-methoxyphenyl)-3-cyano-4H-chromen-7-yl] 3-chloro-6-methyl-1-benzothiophene-2-carboxylate

C31H27ClN2O5S — CID 19128677

IUPAC[2-amino-4-(4-butoxy-3-methoxyphenyl)-3-cyano-4H-chromen-7-yl] 3-chloro-6-methyl-1-benzothiophene-2-carboxylate
SMILESCCCCOc1ccc(C2C(C#N)=C(N)Oc3cc(OC(=O)c4sc5cc(C)ccc5c4Cl)ccc32)cc1OC
InChIInChI=1S/C31H27ClN2O5S/c1-4-5-12-37-23-11-7-18(14-25(23)36-3)27-20-10-8-19(15-24(20)39-30(34)22(27)16-33)38-31(35)29-28(32)21-9-6-17(2)13-26(21)40-29/h6-11,13-15,27H,4-5,12,34H2,1-3H3
InChIKeyOPMLTOJPOACNQF-UHFFFAOYSA-N
MW575.09 g/mol
LogP7.49
Rot. Bonds8

About [2-amino-4-(4-butoxy-3-methoxyphenyl)-3-cyano-4H-chromen-7-yl] 3-chloro-6-methyl-1-benzothiophene-2-carboxylate

[2-amino-4-(4-butoxy-3-methoxyphenyl)-3-cyano-4H-chromen-7-yl] 3-chloro-6-methyl-1-benzothiophene-2-carboxylate (PubChem CID 19128677) has the molecular formula C31H27ClN2O5S and a molecular weight of 575.09 g/mol. Its IUPAC name is [2-amino-4-(4-butoxy-3-methoxyphenyl)-3-cyano-4H-chromen-7-yl] 3-chloro-6-methyl-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Name[2-amino-4-(4-butoxy-3-methoxyphenyl)-3-cyano-4H-chromen-7-yl] 3-chloro-6-methyl-1-benzothiophene-2-carboxylate
PubChem CID19128677
Molecular FormulaC31H27ClN2O5S
Molecular Weight575.09 g/mol
Exact Mass574.13
IUPAC Name[2-amino-4-(4-butoxy-3-methoxyphenyl)-3-cyano-4H-chromen-7-yl] 3-chloro-6-methyl-1-benzothiophene-2-carboxylate
SMILESCCCCOc1ccc(C2C(C#N)=C(N)Oc3cc(OC(=O)c4sc5cc(C)ccc5c4Cl)ccc32)cc1OC
InChIInChI=1S/C31H27ClN2O5S/c1-4-5-12-37-23-11-7-18(14-25(23)36-3)27-20-10-8-19(15-24(20)39-30(34)22(27)16-33)38-31(35)29-28(32)21-9-6-17(2)13-26(21)40-29/h6-11,13-15,27H,4-5,12,34H2,1-3H3
InChIKeyOPMLTOJPOACNQF-UHFFFAOYSA-N
XLogP7.49
TPSA103.80 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.09
LogP ≤ 57.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[2-amino-4-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-3-cyano-4H-chromen-7-yl] 3-chloro-6-methyl-1-benzothiophene-2-carboxylate
CID 19129853
[2-amino-4-(4-butoxy-3-methoxyphenyl)-3-cyano-4H-chromen-7-yl] 3,4-dichloro-1-benzothiophene-2-carboxylate
CID 19128679
[2-amino-3-cyano-4-(3-pentoxyphenyl)-4H-chromen-7-yl] 3-chloro-6-methyl-1-benzothiophene-2-carboxylate
CID 19129325
[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-(4-ethoxy-3-methoxyphenyl)-4H-chromen-7-yl] 3-chloro-1-benzothiophene-2-carboxylate
CID 19128604
[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-(3,4-diethoxyphenyl)-4H-chromen-7-yl] 3,6-dichloro-1-benzothiophene-2-carboxylate
CID 19128894
[2-amino-3-cyano-4-(3-methoxy-4-prop-2-enoxyphenyl)-4H-chromen-7-yl] 3,6-dichloro-1-benzothiophene-2-carboxylate
CID 19128966
[2-amino-3-cyano-4-(4-heptoxy-3-methoxyphenyl)-4H-chromen-7-yl] 3,4,6-trichloro-1-benzothiophene-2-carboxylate
CID 19129232
[2-amino-4-(4-butoxy-3-methoxyphenyl)-3-cyano-4H-chromen-7-yl] 3,6-dimethyl-1-benzofuran-2-carboxylate
CID 19128684
[2-amino-3-cyano-4-(4-prop-2-enoxyphenyl)-4H-chromen-7-yl] 3-chloro-6-methyl-1-benzothiophene-2-carboxylate
CID 19128509
[2-amino-3-cyano-4-[4-[(4-methylphenyl)methoxy]phenyl]-4H-chromen-7-yl] 3-chloro-6-methyl-1-benzothiophene-2-carboxylate
CID 19129493

Frequently Asked Questions

What is the IUPAC name of [2-amino-4-(4-butoxy-3-methoxyphenyl)-3-cyano-4H-chromen-7-yl] 3-chloro-6-methyl-1-benzothiophene-2-carboxylate?
The IUPAC name of [2-amino-4-(4-butoxy-3-methoxyphenyl)-3-cyano-4H-chromen-7-yl] 3-chloro-6-methyl-1-benzothiophene-2-carboxylate (CID 19128677) is [2-amino-4-(4-butoxy-3-methoxyphenyl)-3-cyano-4H-chromen-7-yl] 3-chloro-6-methyl-1-benzothiophene-2-carboxylate.
What is the SMILES notation for [2-amino-4-(4-butoxy-3-methoxyphenyl)-3-cyano-4H-chromen-7-yl] 3-chloro-6-methyl-1-benzothiophene-2-carboxylate?
The canonical SMILES for [2-amino-4-(4-butoxy-3-methoxyphenyl)-3-cyano-4H-chromen-7-yl] 3-chloro-6-methyl-1-benzothiophene-2-carboxylate is CCCCOc1ccc(C2C(C#N)=C(N)Oc3cc(OC(=O)c4sc5cc(C)ccc5c4Cl)ccc32)cc1OC.
What is the InChIKey of [2-amino-4-(4-butoxy-3-methoxyphenyl)-3-cyano-4H-chromen-7-yl] 3-chloro-6-methyl-1-benzothiophene-2-carboxylate?
The InChIKey is OPMLTOJPOACNQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27ClN2O5S/c1-4-5-12-37-23-11-7-18(14-25(23)36-3)27-20-10-8-19(15-24(20)39-30(34)22(27)16-33)38-31(35)29-28(32)21-9-6-17(2)13-26(21)40-29/h6-11,13-15,27H,4-5,12,34H2,1-3H3.
What are the key properties of [2-amino-4-(4-butoxy-3-methoxyphenyl)-3-cyano-4H-chromen-7-yl] 3-chloro-6-methyl-1-benzothiophene-2-carboxylate?
[2-amino-4-(4-butoxy-3-methoxyphenyl)-3-cyano-4H-chromen-7-yl] 3-chloro-6-methyl-1-benzothiophene-2-carboxylate has a molecular weight of 575.09 g/mol, XLogP of 7.49, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-amino-4-(4-butoxy-3-methoxyphenyl)-3-cyano-4H-chromen-7-yl] 3-chloro-6-methyl-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 19128677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).