N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-2-(3-methyl-2,4-dioxopyrimidin-1-yl)acetamide

C16H17N3O3S — CID 39017810

IUPACN-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-2-(3-methyl-2,4-dioxopyrimidin-1-yl)acetamide
SMILESCn1c(=O)ccn(CC(=O)N[C@@H]2CCSc3ccccc32)c1=O
InChIInChI=1S/C16H17N3O3S/c1-18-15(21)6-8-19(16(18)22)10-14(20)17-12-7-9-23-13-5-3-2-4-11(12)13/h2-6,8,12H,7,9-10H2,1H3,(H,17,20)/t12-/m1/s1
InChIKeyROGXMTUSQDZCBX-GFCCVEGCSA-N
MW331.40 g/mol
LogP0.90
Rot. Bonds3

About N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-2-(3-methyl-2,4-dioxopyrimidin-1-yl)acetamide

N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-2-(3-methyl-2,4-dioxopyrimidin-1-yl)acetamide (PubChem CID 39017810) has the molecular formula C16H17N3O3S and a molecular weight of 331.40 g/mol. Its IUPAC name is N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-2-(3-methyl-2,4-dioxopyrimidin-1-yl)acetamide.

Molecular Properties

Compound NameN-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-2-(3-methyl-2,4-dioxopyrimidin-1-yl)acetamide
PubChem CID39017810
Molecular FormulaC16H17N3O3S
Molecular Weight331.40 g/mol
Exact Mass331.10
IUPAC NameN-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-2-(3-methyl-2,4-dioxopyrimidin-1-yl)acetamide
SMILESCn1c(=O)ccn(CC(=O)N[C@@H]2CCSc3ccccc32)c1=O
InChIInChI=1S/C16H17N3O3S/c1-18-15(21)6-8-19(16(18)22)10-14(20)17-12-7-9-23-13-5-3-2-4-11(12)13/h2-6,8,12H,7,9-10H2,1H3,(H,17,20)/t12-/m1/s1
InChIKeyROGXMTUSQDZCBX-GFCCVEGCSA-N
XLogP0.90
TPSA73.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.40
LogP ≤ 50.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-2-(3-methyl-2,4-dioxopyrimidin-1-yl)acetamide?
The IUPAC name of N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-2-(3-methyl-2,4-dioxopyrimidin-1-yl)acetamide (CID 39017810) is N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-2-(3-methyl-2,4-dioxopyrimidin-1-yl)acetamide.
What is the SMILES notation for N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-2-(3-methyl-2,4-dioxopyrimidin-1-yl)acetamide?
The canonical SMILES for N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-2-(3-methyl-2,4-dioxopyrimidin-1-yl)acetamide is Cn1c(=O)ccn(CC(=O)N[C@@H]2CCSc3ccccc32)c1=O.
What is the InChIKey of N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-2-(3-methyl-2,4-dioxopyrimidin-1-yl)acetamide?
The InChIKey is ROGXMTUSQDZCBX-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H17N3O3S/c1-18-15(21)6-8-19(16(18)22)10-14(20)17-12-7-9-23-13-5-3-2-4-11(12)13/h2-6,8,12H,7,9-10H2,1H3,(H,17,20)/t12-/m1/s1.
What are the key properties of N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-2-(3-methyl-2,4-dioxopyrimidin-1-yl)acetamide?
N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-2-(3-methyl-2,4-dioxopyrimidin-1-yl)acetamide has a molecular weight of 331.40 g/mol, XLogP of 0.90, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-2-(3-methyl-2,4-dioxopyrimidin-1-yl)acetamide is sourced from PubChem (CID 39017810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).