(2S)-2-[(3-amino-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-5-yl)sulfanyl]-N-carbamoylpropanamide

C15H19N5O2S2 — CID 41016150

IUPAC(2S)-2-[(3-amino-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-5-yl)sulfanyl]-N-carbamoylpropanamide
SMILESC[C@H](Sc1nc(N)c2c3c(sc2n1)CCCCC3)C(=O)NC(N)=O
InChIInChI=1S/C15H19N5O2S2/c1-7(12(21)19-14(17)22)23-15-18-11(16)10-8-5-3-2-4-6-9(8)24-13(10)20-15/h7H,2-6H2,1H3,(H2,16,18,20)(H3,17,19,21,22)/t7-/m0/s1
InChIKeyLUQFTZFTWZYHDU-ZETCQYMHSA-N
MW365.48 g/mol
LogP2.22
Rot. Bonds3

About (2S)-2-[(3-amino-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-5-yl)sulfanyl]-N-carbamoylpropanamide

(2S)-2-[(3-amino-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-5-yl)sulfanyl]-N-carbamoylpropanamide (PubChem CID 41016150) has the molecular formula C15H19N5O2S2 and a molecular weight of 365.48 g/mol. Its IUPAC name is (2S)-2-[(3-amino-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-5-yl)sulfanyl]-N-carbamoylpropanamide.

Molecular Properties

Compound Name(2S)-2-[(3-amino-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-5-yl)sulfanyl]-N-carbamoylpropanamide
PubChem CID41016150
Molecular FormulaC15H19N5O2S2
Molecular Weight365.48 g/mol
Exact Mass365.10
IUPAC Name(2S)-2-[(3-amino-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-5-yl)sulfanyl]-N-carbamoylpropanamide
SMILESC[C@H](Sc1nc(N)c2c3c(sc2n1)CCCCC3)C(=O)NC(N)=O
InChIInChI=1S/C15H19N5O2S2/c1-7(12(21)19-14(17)22)23-15-18-11(16)10-8-5-3-2-4-6-9(8)24-13(10)20-15/h7H,2-6H2,1H3,(H2,16,18,20)(H3,17,19,21,22)/t7-/m0/s1
InChIKeyLUQFTZFTWZYHDU-ZETCQYMHSA-N
XLogP2.22
TPSA123.99 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.48
LogP ≤ 52.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 2-[(4-amino-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]propanoate
CID 15497009
(2S)-2-[(4-amino-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N,N-di(propan-2-yl)propanamide
CID 51429859
2-[(4-amino-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)propanamide
CID 46621580
(2S)-N-carbamoyl-2-[(3-ethyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]propanamide
CID 2639806
(2S)-N-carbamoyl-2-[[3-(4-chlorophenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]propanamide
CID 2639804
(2S)-N-carbamoyl-2-[(4-oxo-3-pentyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]propanamide
CID 7817319
(2S)-N-carbamoyl-2-[(12-oxo-11-phenyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]propanamide
CID 2549384
(2S)-2-[(4-amino-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethylpropanamide
CID 25476414
4-[(4-amino-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]butan-2-one
CID 7570252
N-carbamoyl-2-[[4-oxo-3-(2-phenylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]propanamide
CID 5173349
methyl (2R)-2-[[2-[(4-amino-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl]amino]-4-methylpentanoate
CID 8808830
2-[(4-amino-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N,N-dimethyl-2-phenylacetamide
CID 18199150

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3-amino-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-5-yl)sulfanyl]-N-carbamoylpropanamide?
The IUPAC name of (2S)-2-[(3-amino-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-5-yl)sulfanyl]-N-carbamoylpropanamide (CID 41016150) is (2S)-2-[(3-amino-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-5-yl)sulfanyl]-N-carbamoylpropanamide.
What is the SMILES notation for (2S)-2-[(3-amino-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-5-yl)sulfanyl]-N-carbamoylpropanamide?
The canonical SMILES for (2S)-2-[(3-amino-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-5-yl)sulfanyl]-N-carbamoylpropanamide is C[C@H](Sc1nc(N)c2c3c(sc2n1)CCCCC3)C(=O)NC(N)=O.
What is the InChIKey of (2S)-2-[(3-amino-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-5-yl)sulfanyl]-N-carbamoylpropanamide?
The InChIKey is LUQFTZFTWZYHDU-ZETCQYMHSA-N. The full InChI is InChI=1S/C15H19N5O2S2/c1-7(12(21)19-14(17)22)23-15-18-11(16)10-8-5-3-2-4-6-9(8)24-13(10)20-15/h7H,2-6H2,1H3,(H2,16,18,20)(H3,17,19,21,22)/t7-/m0/s1.
What are the key properties of (2S)-2-[(3-amino-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-5-yl)sulfanyl]-N-carbamoylpropanamide?
(2S)-2-[(3-amino-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-5-yl)sulfanyl]-N-carbamoylpropanamide has a molecular weight of 365.48 g/mol, XLogP of 2.22, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3-amino-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-5-yl)sulfanyl]-N-carbamoylpropanamide is sourced from PubChem (CID 41016150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).