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

C29H29N3O3S2 — CID 126100117

IUPAC(2E,5S)-N,N-diethyl-5-(2-methoxynaphthalen-1-yl)-7-methyl-2-[(3-methylthiophen-2-yl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
SMILESCCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3sccc3C)c(=O)n2[C@H]1c1c(OC)ccc2ccccc12
InChIInChI=1S/C29H29N3O3S2/c1-6-31(7-2)28(34)24-18(4)30-29-32(27(33)23(37-29)16-22-17(3)14-15-36-22)26(24)25-20-11-9-8-10-19(20)12-13-21(25)35-5/h8-16,26H,6-7H2,1-5H3/b23-16+/t26-/m1/s1
InChIKeyBAYRWLVGFHBPKD-CINCIDGWSA-N
MW531.70 g/mol
LogP4.64
Rot. Bonds6

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

(2E,5S)-N,N-diethyl-5-(2-methoxynaphthalen-1-yl)-7-methyl-2-[(3-methylthiophen-2-yl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide (PubChem CID 126100117) has the molecular formula C29H29N3O3S2 and a molecular weight of 531.70 g/mol. Its IUPAC name is (2E,5S)-N,N-diethyl-5-(2-methoxynaphthalen-1-yl)-7-methyl-2-[(3-methylthiophen-2-yl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name(2E,5S)-N,N-diethyl-5-(2-methoxynaphthalen-1-yl)-7-methyl-2-[(3-methylthiophen-2-yl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
PubChem CID126100117
Molecular FormulaC29H29N3O3S2
Molecular Weight531.70 g/mol
Exact Mass531.17
IUPAC Name(2E,5S)-N,N-diethyl-5-(2-methoxynaphthalen-1-yl)-7-methyl-2-[(3-methylthiophen-2-yl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
SMILESCCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3sccc3C)c(=O)n2[C@H]1c1c(OC)ccc2ccccc12
InChIInChI=1S/C29H29N3O3S2/c1-6-31(7-2)28(34)24-18(4)30-29-32(27(33)23(37-29)16-22-17(3)14-15-36-22)26(24)25-20-11-9-8-10-19(20)12-13-21(25)35-5/h8-16,26H,6-7H2,1-5H3/b23-16+/t26-/m1/s1
InChIKeyBAYRWLVGFHBPKD-CINCIDGWSA-N
XLogP4.64
TPSA63.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.70
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(2E,5R)-2-(anthracen-9-ylmethylidene)-N,N-diethyl-5-(2-methoxynaphthalen-1-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 126107849
(2E,5S)-N,N-diethyl-5-(2-methoxynaphthalen-1-yl)-7-methyl-3-oxo-2-[(2,4,6-trimethoxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 126105740
(2E,5S)-N,N-diethyl-2-[(3-methoxy-4-methylphenyl)methylidene]-5-(2-methoxynaphthalen-1-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 126113431
(2E,5R)-N,N-diethyl-5-(2-methoxynaphthalen-1-yl)-7-methyl-3-oxo-2-[(2,3,4-trimethoxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 126108829
(2E,5S)-N,N-diethyl-5-(2-methoxynaphthalen-1-yl)-7-methyl-2-[(4-nitrophenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 126106451
(2E,5R)-N,N-diethyl-2-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-5-(2-methoxynaphthalen-1-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 126102075
(2E,5S)-N,N-diethyl-2-[(4-methoxy-2-methylphenyl)methylidene]-5-(2-methoxynaphthalen-1-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 126108707
4-[(E)-[(5S)-6-(diethylcarbamoyl)-5-(2-methoxynaphthalen-1-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]benzoic acid
CID 126103381
(2E,5S)-N,N-diethyl-5-(2-methoxynaphthalen-1-yl)-7-methyl-2-[(4-methylsulfanylphenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 126096419
(2E,5R)-2-[[2-[(4-chlorophenyl)methoxy]naphthalen-1-yl]methylidene]-N,N-diethyl-5-(2-methoxynaphthalen-1-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 126109523
(2E,5R)-N,N-diethyl-5-(2-methoxynaphthalen-1-yl)-2-[(3-methoxy-4-prop-2-enoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 126112322
(2E,5S)-N,N-diethyl-5-(2-methoxynaphthalen-1-yl)-2-[(3-methoxy-4-prop-2-enoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 126112317

Frequently Asked Questions

What is the IUPAC name of (2E,5S)-N,N-diethyl-5-(2-methoxynaphthalen-1-yl)-7-methyl-2-[(3-methylthiophen-2-yl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?
The IUPAC name of (2E,5S)-N,N-diethyl-5-(2-methoxynaphthalen-1-yl)-7-methyl-2-[(3-methylthiophen-2-yl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide (CID 126100117) is (2E,5S)-N,N-diethyl-5-(2-methoxynaphthalen-1-yl)-7-methyl-2-[(3-methylthiophen-2-yl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide.
What is the SMILES notation for (2E,5S)-N,N-diethyl-5-(2-methoxynaphthalen-1-yl)-7-methyl-2-[(3-methylthiophen-2-yl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?
The canonical SMILES for (2E,5S)-N,N-diethyl-5-(2-methoxynaphthalen-1-yl)-7-methyl-2-[(3-methylthiophen-2-yl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide is CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3sccc3C)c(=O)n2[C@H]1c1c(OC)ccc2ccccc12.
What is the InChIKey of (2E,5S)-N,N-diethyl-5-(2-methoxynaphthalen-1-yl)-7-methyl-2-[(3-methylthiophen-2-yl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?
The InChIKey is BAYRWLVGFHBPKD-CINCIDGWSA-N. The full InChI is InChI=1S/C29H29N3O3S2/c1-6-31(7-2)28(34)24-18(4)30-29-32(27(33)23(37-29)16-22-17(3)14-15-36-22)26(24)25-20-11-9-8-10-19(20)12-13-21(25)35-5/h8-16,26H,6-7H2,1-5H3/b23-16+/t26-/m1/s1.
What are the key properties of (2E,5S)-N,N-diethyl-5-(2-methoxynaphthalen-1-yl)-7-methyl-2-[(3-methylthiophen-2-yl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?
(2E,5S)-N,N-diethyl-5-(2-methoxynaphthalen-1-yl)-7-methyl-2-[(3-methylthiophen-2-yl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide has a molecular weight of 531.70 g/mol, XLogP of 4.64, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,5S)-N,N-diethyl-5-(2-methoxynaphthalen-1-yl)-7-methyl-2-[(3-methylthiophen-2-yl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 126100117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).