N-[[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-2-[[3-(4-methylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide

C30H33N5O3S2 — CID 2067835

IUPACN-[[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-2-[[3-(4-methylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
SMILESCCN(CC)c1ccc(C=NNC(=O)CSc2nc3sc4c(c3c(=O)n2-c2ccc(C)cc2)CCCC4)c(O)c1
InChIInChI=1S/C30H33N5O3S2/c1-4-34(5-2)22-15-12-20(24(36)16-22)17-31-33-26(37)18-39-30-32-28-27(23-8-6-7-9-25(23)40-28)29(38)35(30)21-13-10-19(3)11-14-21/h10-17,36H,4-9,18H2,1-3H3,(H,33,37)
InChIKeyODCDPSUKALYTDQ-UHFFFAOYSA-N
MW575.76 g/mol
LogP5.43
Rot. Bonds9

About N-[[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-2-[[3-(4-methylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide

N-[[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-2-[[3-(4-methylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide (PubChem CID 2067835) has the molecular formula C30H33N5O3S2 and a molecular weight of 575.76 g/mol. Its IUPAC name is N-[[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-2-[[3-(4-methylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-[[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-2-[[3-(4-methylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
PubChem CID2067835
Molecular FormulaC30H33N5O3S2
Molecular Weight575.76 g/mol
Exact Mass575.20
IUPAC NameN-[[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-2-[[3-(4-methylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
SMILESCCN(CC)c1ccc(C=NNC(=O)CSc2nc3sc4c(c3c(=O)n2-c2ccc(C)cc2)CCCC4)c(O)c1
InChIInChI=1S/C30H33N5O3S2/c1-4-34(5-2)22-15-12-20(24(36)16-22)17-31-33-26(37)18-39-30-32-28-27(23-8-6-7-9-25(23)40-28)29(38)35(30)21-13-10-19(3)11-14-21/h10-17,36H,4-9,18H2,1-3H3,(H,33,37)
InChIKeyODCDPSUKALYTDQ-UHFFFAOYSA-N
XLogP5.43
TPSA99.82 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.76
LogP ≤ 55.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-2-[[3-(4-methylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 4599742
N-[(E)-(5-bromo-2-fluorophenyl)methylideneamino]-2-[[3-(4-methylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 6869201
2-[[3-(4-methylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-[(E)-[2-(trifluoromethyl)phenyl]methylideneamino]acetamide
CID 6861863
2-[[3-(4-methylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]acetamide
CID 6868592
N-[(E)-(5-bromo-2-methoxyphenyl)methylideneamino]-2-[[3-(4-methylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 6867992
N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-2-[(4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 135628088
2-[[3-(4-methylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-[(E)-[(E)-2-methyl-3-phenylprop-2-enylidene]amino]acetamide
CID 6879329
2-[[11-(4-chlorophenyl)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]sulfanyl]-N-[(2-methylphenyl)methylideneamino]acetamide
CID 4501823
N-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-2-[[3-(4-ethoxyphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 4513985
N-[(2-fluorophenyl)methylideneamino]-2-[[3-(4-methoxyphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 5183401
2-[[3-(4-ethoxyphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-[(2-fluorophenyl)methylideneamino]acetamide
CID 4513088
2-[[3-(4-methylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-[(Z)-1-pyridin-4-ylethylideneamino]acetamide
CID 6383031

Frequently Asked Questions

What is the IUPAC name of N-[[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-2-[[3-(4-methylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide?
The IUPAC name of N-[[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-2-[[3-(4-methylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide (CID 2067835) is N-[[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-2-[[3-(4-methylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide.
What is the SMILES notation for N-[[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-2-[[3-(4-methylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide?
The canonical SMILES for N-[[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-2-[[3-(4-methylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide is CCN(CC)c1ccc(C=NNC(=O)CSc2nc3sc4c(c3c(=O)n2-c2ccc(C)cc2)CCCC4)c(O)c1.
What is the InChIKey of N-[[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-2-[[3-(4-methylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide?
The InChIKey is ODCDPSUKALYTDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N5O3S2/c1-4-34(5-2)22-15-12-20(24(36)16-22)17-31-33-26(37)18-39-30-32-28-27(23-8-6-7-9-25(23)40-28)29(38)35(30)21-13-10-19(3)11-14-21/h10-17,36H,4-9,18H2,1-3H3,(H,33,37).
What are the key properties of N-[[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-2-[[3-(4-methylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide?
N-[[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-2-[[3-(4-methylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide has a molecular weight of 575.76 g/mol, XLogP of 5.43, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-2-[[3-(4-methylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 2067835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).