(3S)-3-[4-[[3-(1-propanoyl-2,3-dihydroindol-4-yl)-1-benzothiophen-5-yl]methoxy]phenyl]hex-4-ynamide

C32H30N2O3S — CID 131986129

IUPAC(3S)-3-[4-[[3-(1-propanoyl-2,3-dihydroindol-4-yl)-1-benzothiophen-5-yl]methoxy]phenyl]hex-4-ynamide
SMILESCC#C[C@@H](CC(N)=O)c1ccc(OCc2ccc3scc(-c4cccc5c4CCN5C(=O)CC)c3c2)cc1
InChIInChI=1S/C32H30N2O3S/c1-3-6-23(18-31(33)35)22-10-12-24(13-11-22)37-19-21-9-14-30-27(17-21)28(20-38-30)25-7-5-8-29-26(25)15-16-34(29)32(36)4-2/h5,7-14,17,20,23H,4,15-16,18-19H2,1-2H3,(H2,33,35)/t23-/m0/s1
InChIKeyKRICZQOEQDUTNU-QHCPKHFHSA-N
MW522.67 g/mol
LogP6.43
Rot. Bonds8

About (3S)-3-[4-[[3-(1-propanoyl-2,3-dihydroindol-4-yl)-1-benzothiophen-5-yl]methoxy]phenyl]hex-4-ynamide

(3S)-3-[4-[[3-(1-propanoyl-2,3-dihydroindol-4-yl)-1-benzothiophen-5-yl]methoxy]phenyl]hex-4-ynamide (PubChem CID 131986129) has the molecular formula C32H30N2O3S and a molecular weight of 522.67 g/mol. Its IUPAC name is (3S)-3-[4-[[3-(1-propanoyl-2,3-dihydroindol-4-yl)-1-benzothiophen-5-yl]methoxy]phenyl]hex-4-ynamide.

Molecular Properties

Compound Name(3S)-3-[4-[[3-(1-propanoyl-2,3-dihydroindol-4-yl)-1-benzothiophen-5-yl]methoxy]phenyl]hex-4-ynamide
PubChem CID131986129
Molecular FormulaC32H30N2O3S
Molecular Weight522.67 g/mol
Exact Mass522.20
IUPAC Name(3S)-3-[4-[[3-(1-propanoyl-2,3-dihydroindol-4-yl)-1-benzothiophen-5-yl]methoxy]phenyl]hex-4-ynamide
SMILESCC#C[C@@H](CC(N)=O)c1ccc(OCc2ccc3scc(-c4cccc5c4CCN5C(=O)CC)c3c2)cc1
InChIInChI=1S/C32H30N2O3S/c1-3-6-23(18-31(33)35)22-10-12-24(13-11-22)37-19-21-9-14-30-27(17-21)28(20-38-30)25-7-5-8-29-26(25)15-16-34(29)32(36)4-2/h5,7-14,17,20,23H,4,15-16,18-19H2,1-2H3,(H2,33,35)/t23-/m0/s1
InChIKeyKRICZQOEQDUTNU-QHCPKHFHSA-N
XLogP6.43
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.67
LogP ≤ 56.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3S)-3-[4-[[3-(2-bromophenyl)-1-benzothiophen-5-yl]methoxy]phenyl]hex-4-ynamide
CID 131986197
(3S)-3-[4-[[3-(2,6-dimethylphenyl)-1-benzothiophen-5-yl]methoxy]phenyl]hex-4-ynamide
CID 131986284
ethyl (3S)-3-[4-[[3-(2-methylphenyl)-1-benzothiophen-5-yl]methoxy]phenyl]hex-4-ynoate
CID 131747139
3-[4-[[3-(2-methoxy-3-pyridinyl)-1-benzothiophen-5-yl]methoxy]phenyl]hex-4-ynoic acid
CID 121268314
(3S)-3-[4-[[3-(4-hydroxy-2-methylphenyl)-1-benzothiophen-5-yl]methoxy]phenyl]hex-4-ynoic acid
CID 121268481
(3S)-3-[4-[[2-methyl-3-(2-methylphenyl)-1-benzothiophen-5-yl]methoxy]phenyl]hex-4-ynamide
CID 131986397
(3S)-3-[4-[[3-(2-methyl-4-methylsulfonylphenyl)-1-benzothiophen-5-yl]methoxy]phenyl]hex-4-ynoic acid;sulfane
CID 159759882
3-[4-[[3-(6-methoxy-2-methyl-3-pyridinyl)-1-benzothiophen-5-yl]methoxy]phenyl]hex-4-ynoic acid
CID 121268592
3-[4-[[3-[4-(2,3-dihydroxypropoxy)-2-methylphenyl]-1-benzothiophen-5-yl]methoxy]phenyl]hex-4-ynoic acid
CID 121268442
(3S)-3-[4-[[3-[2-methyl-4-(oxan-4-yloxy)phenyl]-1-benzothiophen-5-yl]methoxy]phenyl]hex-4-ynoic acid
CID 121268304
ethyl (3S)-3-[4-[[3-[2-methyl-4-(3-methylsulfonylpropoxy)phenyl]-1-benzothiophen-5-yl]oxymethyl]phenyl]hex-4-ynoate
CID 131747164
methyl 3-[4-[[3-[4-[(4-hydroxy-1,1-dioxothian-4-yl)methoxy]-2-methylphenyl]-1-benzothiophen-5-yl]methoxy]phenyl]hex-4-ynoate
CID 121271661

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[4-[[3-(1-propanoyl-2,3-dihydroindol-4-yl)-1-benzothiophen-5-yl]methoxy]phenyl]hex-4-ynamide?
The IUPAC name of (3S)-3-[4-[[3-(1-propanoyl-2,3-dihydroindol-4-yl)-1-benzothiophen-5-yl]methoxy]phenyl]hex-4-ynamide (CID 131986129) is (3S)-3-[4-[[3-(1-propanoyl-2,3-dihydroindol-4-yl)-1-benzothiophen-5-yl]methoxy]phenyl]hex-4-ynamide.
What is the SMILES notation for (3S)-3-[4-[[3-(1-propanoyl-2,3-dihydroindol-4-yl)-1-benzothiophen-5-yl]methoxy]phenyl]hex-4-ynamide?
The canonical SMILES for (3S)-3-[4-[[3-(1-propanoyl-2,3-dihydroindol-4-yl)-1-benzothiophen-5-yl]methoxy]phenyl]hex-4-ynamide is CC#C[C@@H](CC(N)=O)c1ccc(OCc2ccc3scc(-c4cccc5c4CCN5C(=O)CC)c3c2)cc1.
What is the InChIKey of (3S)-3-[4-[[3-(1-propanoyl-2,3-dihydroindol-4-yl)-1-benzothiophen-5-yl]methoxy]phenyl]hex-4-ynamide?
The InChIKey is KRICZQOEQDUTNU-QHCPKHFHSA-N. The full InChI is InChI=1S/C32H30N2O3S/c1-3-6-23(18-31(33)35)22-10-12-24(13-11-22)37-19-21-9-14-30-27(17-21)28(20-38-30)25-7-5-8-29-26(25)15-16-34(29)32(36)4-2/h5,7-14,17,20,23H,4,15-16,18-19H2,1-2H3,(H2,33,35)/t23-/m0/s1.
What are the key properties of (3S)-3-[4-[[3-(1-propanoyl-2,3-dihydroindol-4-yl)-1-benzothiophen-5-yl]methoxy]phenyl]hex-4-ynamide?
(3S)-3-[4-[[3-(1-propanoyl-2,3-dihydroindol-4-yl)-1-benzothiophen-5-yl]methoxy]phenyl]hex-4-ynamide has a molecular weight of 522.67 g/mol, XLogP of 6.43, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[4-[[3-(1-propanoyl-2,3-dihydroindol-4-yl)-1-benzothiophen-5-yl]methoxy]phenyl]hex-4-ynamide is sourced from PubChem (CID 131986129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).