(3S)-N-[(3S)-1,1-dioxothiolan-3-yl]-3-(4-methoxy-1H-indol-3-yl)-3-thiophen-3-ylpropanamide

C20H22N2O4S2 — CID 97263648

IUPAC(3S)-N-[(3S)-1,1-dioxothiolan-3-yl]-3-(4-methoxy-1H-indol-3-yl)-3-thiophen-3-ylpropanamide
SMILESCOc1cccc2[nH]cc([C@H](CC(=O)N[C@H]3CCS(=O)(=O)C3)c3ccsc3)c12
InChIInChI=1S/C20H22N2O4S2/c1-26-18-4-2-3-17-20(18)16(10-21-17)15(13-5-7-27-11-13)9-19(23)22-14-6-8-28(24,25)12-14/h2-5,7,10-11,14-15,21H,6,8-9,12H2,1H3,(H,22,23)/t14-,15+/m0/s1
InChIKeyKXIDZLWTMODOHD-LSDHHAIUSA-N
MW418.54 g/mol
LogP3.06
Rot. Bonds6

About (3S)-N-[(3S)-1,1-dioxothiolan-3-yl]-3-(4-methoxy-1H-indol-3-yl)-3-thiophen-3-ylpropanamide

(3S)-N-[(3S)-1,1-dioxothiolan-3-yl]-3-(4-methoxy-1H-indol-3-yl)-3-thiophen-3-ylpropanamide (PubChem CID 97263648) has the molecular formula C20H22N2O4S2 and a molecular weight of 418.54 g/mol. Its IUPAC name is (3S)-N-[(3S)-1,1-dioxothiolan-3-yl]-3-(4-methoxy-1H-indol-3-yl)-3-thiophen-3-ylpropanamide.

Molecular Properties

Compound Name(3S)-N-[(3S)-1,1-dioxothiolan-3-yl]-3-(4-methoxy-1H-indol-3-yl)-3-thiophen-3-ylpropanamide
PubChem CID97263648
Molecular FormulaC20H22N2O4S2
Molecular Weight418.54 g/mol
Exact Mass418.10
IUPAC Name(3S)-N-[(3S)-1,1-dioxothiolan-3-yl]-3-(4-methoxy-1H-indol-3-yl)-3-thiophen-3-ylpropanamide
SMILESCOc1cccc2[nH]cc([C@H](CC(=O)N[C@H]3CCS(=O)(=O)C3)c3ccsc3)c12
InChIInChI=1S/C20H22N2O4S2/c1-26-18-4-2-3-17-20(18)16(10-21-17)15(13-5-7-27-11-13)9-19(23)22-14-6-8-28(24,25)12-14/h2-5,7,10-11,14-15,21H,6,8-9,12H2,1H3,(H,22,23)/t14-,15+/m0/s1
InChIKeyKXIDZLWTMODOHD-LSDHHAIUSA-N
XLogP3.06
TPSA88.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.54
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1,1-dioxothiolan-3-yl)-3-(4-methoxy-1H-indol-3-yl)-3-thiophen-3-ylpropanamide
CID 71701218
(3S)-N-[(3R)-1,1-dioxothiolan-3-yl]-3-(4-methoxy-1H-indol-3-yl)-3-(4-methoxyphenyl)propanamide
CID 97266226
(3S)-3-(4-chlorophenyl)-N-[(3R)-1,1-dioxothiolan-3-yl]-3-(4-methoxy-1H-indol-3-yl)propanamide
CID 97266642
(3S)-N-[(3S)-1,1-dioxothiolan-3-yl]-3-pyrrol-1-yl-3-thiophen-3-ylpropanamide
CID 125432180
(3R)-N-[(3S)-1,1-dioxothiolan-3-yl]-3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-3-(2,3,4-trimethoxyphenyl)propanamide
CID 125123924
N-[(3S)-1,1-dioxothiolan-3-yl]-2-phenylacetamide
CID 40569648
N-(1,1-dioxothiolan-3-yl)-2-(4-methoxyphenyl)acetamide
CID 17013970
N-(1,1-dioxothiolan-3-yl)-2-(6-methoxy-1H-indol-3-yl)acetamide
CID 110852767
N-(1,1-dioxothiolan-3-yl)-4,5,6-trimethoxy-1H-indole-3-carboxamide
CID 113206751
(3R)-3-(4-methoxy-1H-indol-3-yl)-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3-phenylpropanamide
CID 97266539
(3R)-N-(1,1-dioxothian-4-yl)-3-(4-methoxyphenyl)-3-phenylpropanamide
CID 97280000
N-(1,1-dioxothiolan-3-yl)-2-(2-methoxyphenoxy)propanamide
CID 2908716

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(3S)-1,1-dioxothiolan-3-yl]-3-(4-methoxy-1H-indol-3-yl)-3-thiophen-3-ylpropanamide?
The IUPAC name of (3S)-N-[(3S)-1,1-dioxothiolan-3-yl]-3-(4-methoxy-1H-indol-3-yl)-3-thiophen-3-ylpropanamide (CID 97263648) is (3S)-N-[(3S)-1,1-dioxothiolan-3-yl]-3-(4-methoxy-1H-indol-3-yl)-3-thiophen-3-ylpropanamide.
What is the SMILES notation for (3S)-N-[(3S)-1,1-dioxothiolan-3-yl]-3-(4-methoxy-1H-indol-3-yl)-3-thiophen-3-ylpropanamide?
The canonical SMILES for (3S)-N-[(3S)-1,1-dioxothiolan-3-yl]-3-(4-methoxy-1H-indol-3-yl)-3-thiophen-3-ylpropanamide is COc1cccc2[nH]cc([C@H](CC(=O)N[C@H]3CCS(=O)(=O)C3)c3ccsc3)c12.
What is the InChIKey of (3S)-N-[(3S)-1,1-dioxothiolan-3-yl]-3-(4-methoxy-1H-indol-3-yl)-3-thiophen-3-ylpropanamide?
The InChIKey is KXIDZLWTMODOHD-LSDHHAIUSA-N. The full InChI is InChI=1S/C20H22N2O4S2/c1-26-18-4-2-3-17-20(18)16(10-21-17)15(13-5-7-27-11-13)9-19(23)22-14-6-8-28(24,25)12-14/h2-5,7,10-11,14-15,21H,6,8-9,12H2,1H3,(H,22,23)/t14-,15+/m0/s1.
What are the key properties of (3S)-N-[(3S)-1,1-dioxothiolan-3-yl]-3-(4-methoxy-1H-indol-3-yl)-3-thiophen-3-ylpropanamide?
(3S)-N-[(3S)-1,1-dioxothiolan-3-yl]-3-(4-methoxy-1H-indol-3-yl)-3-thiophen-3-ylpropanamide has a molecular weight of 418.54 g/mol, XLogP of 3.06, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[(3S)-1,1-dioxothiolan-3-yl]-3-(4-methoxy-1H-indol-3-yl)-3-thiophen-3-ylpropanamide is sourced from PubChem (CID 97263648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).