(4aS,7aR)-3-(3-fluorophenyl)-2,4-dioxo-N-propyl-1-(thiophen-2-ylmethyl)-4a,6,7,7a-tetrahydropyrrolo[3,2-d]pyrimidine-5-carboxamide

C21H23FN4O3S — CID 11884504

IUPAC(4aS,7aR)-3-(3-fluorophenyl)-2,4-dioxo-N-propyl-1-(thiophen-2-ylmethyl)-4a,6,7,7a-tetrahydropyrrolo[3,2-d]pyrimidine-5-carboxamide
SMILESCCCNC(=O)N1CC[C@@H]2[C@H]1C(=O)N(c1cccc(F)c1)C(=O)N2Cc1cccs1
InChIInChI=1S/C21H23FN4O3S/c1-2-9-23-20(28)24-10-8-17-18(24)19(27)26(15-6-3-5-14(22)12-15)21(29)25(17)13-16-7-4-11-30-16/h3-7,11-12,17-18H,2,8-10,13H2,1H3,(H,23,28)/t17-,18+/m1/s1
InChIKeyZWATUTXZTUTUAC-MSOLQXFVSA-N
MW430.51 g/mol
LogP3.42
Rot. Bonds5

About (4aS,7aR)-3-(3-fluorophenyl)-2,4-dioxo-N-propyl-1-(thiophen-2-ylmethyl)-4a,6,7,7a-tetrahydropyrrolo[3,2-d]pyrimidine-5-carboxamide

(4aS,7aR)-3-(3-fluorophenyl)-2,4-dioxo-N-propyl-1-(thiophen-2-ylmethyl)-4a,6,7,7a-tetrahydropyrrolo[3,2-d]pyrimidine-5-carboxamide (PubChem CID 11884504) has the molecular formula C21H23FN4O3S and a molecular weight of 430.51 g/mol. Its IUPAC name is (4aS,7aR)-3-(3-fluorophenyl)-2,4-dioxo-N-propyl-1-(thiophen-2-ylmethyl)-4a,6,7,7a-tetrahydropyrrolo[3,2-d]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name(4aS,7aR)-3-(3-fluorophenyl)-2,4-dioxo-N-propyl-1-(thiophen-2-ylmethyl)-4a,6,7,7a-tetrahydropyrrolo[3,2-d]pyrimidine-5-carboxamide
PubChem CID11884504
Molecular FormulaC21H23FN4O3S
Molecular Weight430.51 g/mol
Exact Mass430.15
IUPAC Name(4aS,7aR)-3-(3-fluorophenyl)-2,4-dioxo-N-propyl-1-(thiophen-2-ylmethyl)-4a,6,7,7a-tetrahydropyrrolo[3,2-d]pyrimidine-5-carboxamide
SMILESCCCNC(=O)N1CC[C@@H]2[C@H]1C(=O)N(c1cccc(F)c1)C(=O)N2Cc1cccs1
InChIInChI=1S/C21H23FN4O3S/c1-2-9-23-20(28)24-10-8-17-18(24)19(27)26(15-6-3-5-14(22)12-15)21(29)25(17)13-16-7-4-11-30-16/h3-7,11-12,17-18H,2,8-10,13H2,1H3,(H,23,28)/t17-,18+/m1/s1
InChIKeyZWATUTXZTUTUAC-MSOLQXFVSA-N
XLogP3.42
TPSA72.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.51
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (4aS,7aR)-3-(3-fluorophenyl)-2,4-dioxo-N-propyl-1-(thiophen-2-ylmethyl)-4a,6,7,7a-tetrahydropyrrolo[3,2-d]pyrimidine-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aS,7aR)-3-(3-fluorophenyl)-2,4-dioxo-N-propyl-1-(thiophen-2-ylmethyl)-4a,6,7,7a-tetrahydropyrrolo[3,2-d]pyrimidine-5-carboxamide?
The IUPAC name of (4aS,7aR)-3-(3-fluorophenyl)-2,4-dioxo-N-propyl-1-(thiophen-2-ylmethyl)-4a,6,7,7a-tetrahydropyrrolo[3,2-d]pyrimidine-5-carboxamide (CID 11884504) is (4aS,7aR)-3-(3-fluorophenyl)-2,4-dioxo-N-propyl-1-(thiophen-2-ylmethyl)-4a,6,7,7a-tetrahydropyrrolo[3,2-d]pyrimidine-5-carboxamide.
What is the SMILES notation for (4aS,7aR)-3-(3-fluorophenyl)-2,4-dioxo-N-propyl-1-(thiophen-2-ylmethyl)-4a,6,7,7a-tetrahydropyrrolo[3,2-d]pyrimidine-5-carboxamide?
The canonical SMILES for (4aS,7aR)-3-(3-fluorophenyl)-2,4-dioxo-N-propyl-1-(thiophen-2-ylmethyl)-4a,6,7,7a-tetrahydropyrrolo[3,2-d]pyrimidine-5-carboxamide is CCCNC(=O)N1CC[C@@H]2[C@H]1C(=O)N(c1cccc(F)c1)C(=O)N2Cc1cccs1.
What is the InChIKey of (4aS,7aR)-3-(3-fluorophenyl)-2,4-dioxo-N-propyl-1-(thiophen-2-ylmethyl)-4a,6,7,7a-tetrahydropyrrolo[3,2-d]pyrimidine-5-carboxamide?
The InChIKey is ZWATUTXZTUTUAC-MSOLQXFVSA-N. The full InChI is InChI=1S/C21H23FN4O3S/c1-2-9-23-20(28)24-10-8-17-18(24)19(27)26(15-6-3-5-14(22)12-15)21(29)25(17)13-16-7-4-11-30-16/h3-7,11-12,17-18H,2,8-10,13H2,1H3,(H,23,28)/t17-,18+/m1/s1.
What are the key properties of (4aS,7aR)-3-(3-fluorophenyl)-2,4-dioxo-N-propyl-1-(thiophen-2-ylmethyl)-4a,6,7,7a-tetrahydropyrrolo[3,2-d]pyrimidine-5-carboxamide?
(4aS,7aR)-3-(3-fluorophenyl)-2,4-dioxo-N-propyl-1-(thiophen-2-ylmethyl)-4a,6,7,7a-tetrahydropyrrolo[3,2-d]pyrimidine-5-carboxamide has a molecular weight of 430.51 g/mol, XLogP of 3.42, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,7aR)-3-(3-fluorophenyl)-2,4-dioxo-N-propyl-1-(thiophen-2-ylmethyl)-4a,6,7,7a-tetrahydropyrrolo[3,2-d]pyrimidine-5-carboxamide is sourced from PubChem (CID 11884504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).