(2E,5S)-5-(2,5-dimethoxyphenyl)-N,N-diethyl-2-[(1-ethylindol-3-yl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide

C31H34N4O4S — CID 2722491

IUPAC(2E,5S)-5-(2,5-dimethoxyphenyl)-N,N-diethyl-2-[(1-ethylindol-3-yl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
SMILESCCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3cn(CC)c4ccccc34)c(=O)n2[C@H]1c1cc(OC)ccc1OC
InChIInChI=1S/C31H34N4O4S/c1-7-33(8-2)30(37)27-19(4)32-31-35(28(27)23-17-21(38-5)14-15-25(23)39-6)29(36)26(40-31)16-20-18-34(9-3)24-13-11-10-12-22(20)24/h10-18,28H,7-9H2,1-6H3/b26-16+/t28-/m0/s1
InChIKeyPNVLWNYDDJSGNR-LCQSEVKBSA-N
MW558.70 g/mol
LogP4.10
Rot. Bonds8

About (2E,5S)-5-(2,5-dimethoxyphenyl)-N,N-diethyl-2-[(1-ethylindol-3-yl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide

(2E,5S)-5-(2,5-dimethoxyphenyl)-N,N-diethyl-2-[(1-ethylindol-3-yl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide (PubChem CID 2722491) has the molecular formula C31H34N4O4S and a molecular weight of 558.70 g/mol. Its IUPAC name is (2E,5S)-5-(2,5-dimethoxyphenyl)-N,N-diethyl-2-[(1-ethylindol-3-yl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name(2E,5S)-5-(2,5-dimethoxyphenyl)-N,N-diethyl-2-[(1-ethylindol-3-yl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
PubChem CID2722491
Molecular FormulaC31H34N4O4S
Molecular Weight558.70 g/mol
Exact Mass558.23
IUPAC Name(2E,5S)-5-(2,5-dimethoxyphenyl)-N,N-diethyl-2-[(1-ethylindol-3-yl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
SMILESCCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3cn(CC)c4ccccc34)c(=O)n2[C@H]1c1cc(OC)ccc1OC
InChIInChI=1S/C31H34N4O4S/c1-7-33(8-2)30(37)27-19(4)32-31-35(28(27)23-17-21(38-5)14-15-25(23)39-6)29(36)26(40-31)16-20-18-34(9-3)24-13-11-10-12-22(20)24/h10-18,28H,7-9H2,1-6H3/b26-16+/t28-/m0/s1
InChIKeyPNVLWNYDDJSGNR-LCQSEVKBSA-N
XLogP4.10
TPSA78.06 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.70
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

(2Z,5R)-5-(2,5-dimethoxyphenyl)-N,N-diethyl-2-[(1-ethylindol-3-yl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 1493487
(2E,5S)-5-(2,5-dimethoxyphenyl)-N,N-diethyl-7-methyl-2-[[1-(naphthalen-1-ylmethyl)indol-3-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 126128319
(2E,5S)-5-(2,5-dimethoxyphenyl)-N,N-diethyl-2-[(2-hydroxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 126114708
(2E,5S)-5-(2,5-dimethoxyphenyl)-N,N-diethyl-7-methyl-3-oxo-2-[(2,3,4-trimethoxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 126099869
(2E,5R)-5-(2,5-dimethoxyphenyl)-N,N-diethyl-7-methyl-3-oxo-2-[(2,3,4-trimethoxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 126099868
ethyl (2Z,5S)-5-(2,5-dimethoxyphenyl)-7-methyl-3-oxo-2-[(1-prop-2-enylindol-3-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2293800
(2E,5S)-2-[[1-(cyanomethyl)indol-3-yl]methylidene]-N,N-diethyl-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 126102301
(2E,5R)-2-[[1-[(4-chlorophenyl)methyl]indol-3-yl]methylidene]-N,N-diethyl-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 126103723
(2E,5S)-2-[(5-chloro-2-methoxyphenyl)methylidene]-5-(2,5-dimethoxyphenyl)-N,N-diethyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 126105500
(2E,5R)-5-(2,5-dimethoxyphenyl)-N,N-diethyl-7-methyl-3-oxo-2-[(3,4,5-trimethoxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 98219742
(2E,5S)-2-[[1-(2-anilino-2-oxoethyl)indol-3-yl]methylidene]-N,N-diethyl-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 126103896
(2E,5R)-2-[[1-[(3-chlorophenyl)methyl]indol-3-yl]methylidene]-N,N-diethyl-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 126113072

Frequently Asked Questions

What is the IUPAC name of (2E,5S)-5-(2,5-dimethoxyphenyl)-N,N-diethyl-2-[(1-ethylindol-3-yl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?
The IUPAC name of (2E,5S)-5-(2,5-dimethoxyphenyl)-N,N-diethyl-2-[(1-ethylindol-3-yl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide (CID 2722491) is (2E,5S)-5-(2,5-dimethoxyphenyl)-N,N-diethyl-2-[(1-ethylindol-3-yl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide.
What is the SMILES notation for (2E,5S)-5-(2,5-dimethoxyphenyl)-N,N-diethyl-2-[(1-ethylindol-3-yl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?
The canonical SMILES for (2E,5S)-5-(2,5-dimethoxyphenyl)-N,N-diethyl-2-[(1-ethylindol-3-yl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide is CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3cn(CC)c4ccccc34)c(=O)n2[C@H]1c1cc(OC)ccc1OC.
What is the InChIKey of (2E,5S)-5-(2,5-dimethoxyphenyl)-N,N-diethyl-2-[(1-ethylindol-3-yl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?
The InChIKey is PNVLWNYDDJSGNR-LCQSEVKBSA-N. The full InChI is InChI=1S/C31H34N4O4S/c1-7-33(8-2)30(37)27-19(4)32-31-35(28(27)23-17-21(38-5)14-15-25(23)39-6)29(36)26(40-31)16-20-18-34(9-3)24-13-11-10-12-22(20)24/h10-18,28H,7-9H2,1-6H3/b26-16+/t28-/m0/s1.
What are the key properties of (2E,5S)-5-(2,5-dimethoxyphenyl)-N,N-diethyl-2-[(1-ethylindol-3-yl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?
(2E,5S)-5-(2,5-dimethoxyphenyl)-N,N-diethyl-2-[(1-ethylindol-3-yl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide has a molecular weight of 558.70 g/mol, XLogP of 4.10, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,5S)-5-(2,5-dimethoxyphenyl)-N,N-diethyl-2-[(1-ethylindol-3-yl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 2722491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).