2-[[2-[3-(1-methoxypropan-2-yl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]thiophene-3-carboxamide

C19H20N4O4S2 — CID 4579658

IUPAC2-[[2-[3-(1-methoxypropan-2-yl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]thiophene-3-carboxamide
SMILESCOCC(C)n1c(SCC(=O)Nc2sccc2C(N)=O)nc2ccccc2c1=O
InChIInChI=1S/C19H20N4O4S2/c1-11(9-27-2)23-18(26)12-5-3-4-6-14(12)21-19(23)29-10-15(24)22-17-13(16(20)25)7-8-28-17/h3-8,11H,9-10H2,1-2H3,(H2,20,25)(H,22,24)
InChIKeyRJIVTQCVZIQDAP-UHFFFAOYSA-N
MW432.53 g/mol
LogP2.50
Rot. Bonds8

About 2-[[2-[3-(1-methoxypropan-2-yl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]thiophene-3-carboxamide

2-[[2-[3-(1-methoxypropan-2-yl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]thiophene-3-carboxamide (PubChem CID 4579658) has the molecular formula C19H20N4O4S2 and a molecular weight of 432.53 g/mol. Its IUPAC name is 2-[[2-[3-(1-methoxypropan-2-yl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]thiophene-3-carboxamide.

Molecular Properties

Compound Name2-[[2-[3-(1-methoxypropan-2-yl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]thiophene-3-carboxamide
PubChem CID4579658
Molecular FormulaC19H20N4O4S2
Molecular Weight432.53 g/mol
Exact Mass432.09
IUPAC Name2-[[2-[3-(1-methoxypropan-2-yl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]thiophene-3-carboxamide
SMILESCOCC(C)n1c(SCC(=O)Nc2sccc2C(N)=O)nc2ccccc2c1=O
InChIInChI=1S/C19H20N4O4S2/c1-11(9-27-2)23-18(26)12-5-3-4-6-14(12)21-19(23)29-10-15(24)22-17-13(16(20)25)7-8-28-17/h3-8,11H,9-10H2,1-2H3,(H2,20,25)(H,22,24)
InChIKeyRJIVTQCVZIQDAP-UHFFFAOYSA-N
XLogP2.50
TPSA116.31 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.53
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[3-(1-methoxypropan-2-yl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]thiophene-3-carboxamide?
The IUPAC name of 2-[[2-[3-(1-methoxypropan-2-yl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]thiophene-3-carboxamide (CID 4579658) is 2-[[2-[3-(1-methoxypropan-2-yl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]thiophene-3-carboxamide.
What is the SMILES notation for 2-[[2-[3-(1-methoxypropan-2-yl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]thiophene-3-carboxamide?
The canonical SMILES for 2-[[2-[3-(1-methoxypropan-2-yl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]thiophene-3-carboxamide is COCC(C)n1c(SCC(=O)Nc2sccc2C(N)=O)nc2ccccc2c1=O.
What is the InChIKey of 2-[[2-[3-(1-methoxypropan-2-yl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]thiophene-3-carboxamide?
The InChIKey is RJIVTQCVZIQDAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O4S2/c1-11(9-27-2)23-18(26)12-5-3-4-6-14(12)21-19(23)29-10-15(24)22-17-13(16(20)25)7-8-28-17/h3-8,11H,9-10H2,1-2H3,(H2,20,25)(H,22,24).
What are the key properties of 2-[[2-[3-(1-methoxypropan-2-yl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]thiophene-3-carboxamide?
2-[[2-[3-(1-methoxypropan-2-yl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]thiophene-3-carboxamide has a molecular weight of 432.53 g/mol, XLogP of 2.50, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[3-(1-methoxypropan-2-yl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]thiophene-3-carboxamide is sourced from PubChem (CID 4579658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).